# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ld23_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2309264'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 Cl2 P2 Ru'
_chemical_formula_sum            'C28 H40 Cl2 P2 Ru'
_chemical_formula_weight         610.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.7850(6)
_cell_length_b                   18.8928(12)
_cell_length_c                   27.6382(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5631.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.8180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.102
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3780
_reflns_number_total             5527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+17.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H17A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H17)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
3.a Riding coordinates:
 C17(H17), C19(H17A)
3.b Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C26(H26)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31985(3) 0.64052(2) 0.60691(2) 0.02588(12) Uani 1 1 d . . . . .
Cl1 Cl 0.40589(12) 0.63212(8) 0.52984(4) 0.0432(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18526(12) 0.59007(7) 0.66370(5) 0.0405(3) Uani 1 1 d . . . . .
P1 P 0.49946(12) 0.59327(8) 0.64444(5) 0.0317(3) Uani 1 1 d . . . . .
P2 P 0.15514(11) 0.70738(7) 0.57599(4) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.5632(4) 0.6756(3) 0.66792(18) 0.0343(12) Uani 1 1 d . . . . .
C2 C 0.6675(5) 0.6788(3) 0.69769(19) 0.0422(14) Uani 1 1 d . . . . .
H2 H 0.710449 0.636849 0.706501 0.051 Uiso 1 1 calc R . . . .
C3 C 0.7071(5) 0.7437(4) 0.7141(2) 0.0477(15) Uani 1 1 d . . . . .
H3 H 0.777081 0.746597 0.734897 0.057 Uiso 1 1 calc R . . . .
C4 C 0.6460(5) 0.8047(3) 0.70054(19) 0.0406(14) Uani 1 1 d . . . . .
H4 H 0.674963 0.848847 0.712436 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5427(4) 0.8038(3) 0.66990(17) 0.0317(12) Uani 1 1 d . . . . .
C6 C 0.4986(4) 0.7372(3) 0.65468(16) 0.0288(11) Uani 1 1 d . . . . .
C7 C 0.3853(4) 0.7294(3) 0.62432(16) 0.0277(11) Uani 1 1 d . . . . .
C8 C 0.3322(4) 0.7963(3) 0.60536(16) 0.0277(10) Uani 1 1 d . . . . .
C9 C 0.3835(4) 0.8633(3) 0.61646(16) 0.0312(11) Uani 1 1 d . . . . .
C10 C 0.4782(5) 0.8724(3) 0.65715(18) 0.0359(13) Uani 1 1 d . . . . .
C11 C 0.2288(4) 0.7931(3) 0.57405(17) 0.0308(11) Uani 1 1 d . . . . .
C12 C 0.1838(5) 0.8532(3) 0.55097(17) 0.0341(11) Uani 1 1 d . . . . .
H12 H 0.115647 0.849805 0.529336 0.041 Uiso 1 1 calc R . . . .
C13 C 0.2395(5) 0.9182(3) 0.55985(19) 0.0391(13) Uani 1 1 d . . . . .
H13 H 0.211587 0.959377 0.543369 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3363(5) 0.9229(3) 0.59293(18) 0.0353(12) Uani 1 1 d . . . . .
H14 H 0.371279 0.967920 0.599744 0.042 Uiso 1 1 calc R . . . .
C15 C 0.4024(5) 0.8959(3) 0.70190(19) 0.0500(16) Uani 1 1 d . . . . .
H15A H 0.335504 0.861882 0.707801 0.075 Uiso 1 1 calc GR . . . .
H15B H 0.366831 0.942851 0.695976 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.456866 0.897902 0.730244 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.5729(5) 0.9303(3) 0.6442(2) 0.0508(16) Uani 1 1 d . . . . .
H16A H 0.631767 0.936095 0.670892 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.529339 0.975148 0.638604 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.617734 0.916705 0.614793 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.6285(6) 0.5519(5) 0.6098(3) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.682369 0.529807 0.635085 0.092 Uiso 0.655(17) 1 d R . P A 1
C18 C 0.5876(6) 0.4906(4) 0.5782(2) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.541203 0.456463 0.597811 0.101 Uiso 1 1 calc GR . . . .
H18B H 0.660668 0.467435 0.564296 0.101 Uiso 1 1 calc GR . . . .
H18C H 0.534536 0.508335 0.552109 0.101 Uiso 1 1 calc GR . . . .
C19 C 0.7081(8) 0.5958(5) 0.5840(3) 0.043(3) Uani 0.655(17) 1 d . . P A 1
H19A H 0.660330 0.623173 0.560312 0.065 Uiso 0.655(17) 1 calc GR . P A 1
H19B H 0.770076 0.567042 0.567129 0.065 Uiso 0.655(17) 1 calc GR . P A 1
H19C H 0.749814 0.628244 0.606372 0.065 Uiso 0.655(17) 1 calc GR . P A 1
H17A H 0.621428 0.586014 0.583276 0.052 Uiso 0.345(17) 1 d R . P A 2
C20 C 0.4921(5) 0.5363(3) 0.6991(2) 0.0439(14) Uani 1 1 d . . . . .
H20 H 0.579265 0.525052 0.708813 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4279(6) 0.4660(3) 0.6867(2) 0.0591(17) Uani 1 1 d . . . . .
H21A H 0.350853 0.475561 0.669101 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.408810 0.440368 0.716667 0.089 Uiso 1 1 calc GR . . . .
H21C H 0.482957 0.437164 0.666559 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.4307(6) 0.5738(4) 0.74162(19) 0.0547(17) Uani 1 1 d . . . . .
H22A H 0.473458 0.618598 0.747876 0.082 Uiso 1 1 calc GR . . . .
H22B H 0.435508 0.543649 0.770428 0.082 Uiso 1 1 calc GR . . . .
H22C H 0.343536 0.583162 0.733888 0.082 Uiso 1 1 calc GR . . . .
C23 C 0.0756(5) 0.6871(3) 0.51820(18) 0.0409(14) Uani 1 1 d . . . . .
H23 H -0.002595 0.715539 0.517137 0.049 Uiso 1 1 calc R . . . .
C24 C 0.0392(7) 0.6086(4) 0.5194(2) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.114059 0.579338 0.517150 0.106 Uiso 1 1 calc GR . . . .
H24B H -0.015559 0.598063 0.492037 0.106 Uiso 1 1 calc GR . . . .
H24C H -0.004009 0.598207 0.549765 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.1501(5) 0.7045(3) 0.47296(19) 0.0461(15) Uani 1 1 d . . . . .
H25A H 0.176364 0.754163 0.474105 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.098491 0.696793 0.444249 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.223253 0.673894 0.471406 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.0250(4) 0.7237(3) 0.61954(17) 0.0335(12) Uani 1 1 d . . . . .
H26 H -0.009194 0.676395 0.628838 0.040 Uiso 1 1 calc R . . . .
C27 C -0.0823(5) 0.7669(3) 0.5988(2) 0.0513(16) Uani 1 1 d . . . . .
H27A H -0.050694 0.811939 0.586253 0.077 Uiso 1 1 calc GR . . . .
H27B H -0.143358 0.776068 0.624253 0.077 Uiso 1 1 calc GR . . . .
H27C H -0.121613 0.740327 0.572447 0.077 Uiso 1 1 calc GR . . . .
C28 C 0.0725(5) 0.7584(3) 0.66562(19) 0.0430(14) Uani 1 1 d . . . . .
H28A H 0.143192 0.731428 0.678139 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.006250 0.759164 0.689876 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.098710 0.806971 0.658523 0.064 Uiso 1 1 calc GR . . . .
C19A C 0.7563(18) 0.5739(12) 0.6205(8) 0.065(8) Uani 0.345(17) 1 d . . P A 2
H19D H 0.757423 0.624287 0.628742 0.097 Uiso 0.345(17) 1 calc GR . P A 2
H19E H 0.808554 0.565683 0.592003 0.097 Uiso 0.345(17) 1 calc GR . P A 2
H19F H 0.788174 0.546249 0.647797 0.097 Uiso 0.345(17) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3288(12) . ?
Ru1 Cl2 2.3409(13) . ?
Ru1 P1 2.3718(13) . ?
Ru1 P2 2.3413(13) . ?
Ru1 C7 1.884(5) . ?
P1 C1 1.820(5) . ?
P1 C17 1.862(6) . ?
P1 C20 1.857(5) . ?
P2 C11 1.805(5) . ?
P2 C23 1.853(5) . ?
P2 C26 1.874(5) . ?
C1 C2 1.395(7) . ?
C1 C6 1.405(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 C6 1.411(7) . ?
C5 C10 1.512(7) . ?
C6 C7 1.489(6) . ?
C7 C8 1.483(7) . ?
C8 C9 1.415(7) . ?
C8 C11 1.412(6) . ?
C9 C10 1.529(7) . ?
C9 C14 1.396(7) . ?
C10 C15 1.548(7) . ?
C10 C16 1.540(7) . ?
C11 C12 1.389(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9998 . ?
C17 C18 1.515(9) . ?
C17 C19 1.391(11) . ?
C17 H17A 0.9793 . ?
C17 C19A 1.47(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.536(8) . ?
C20 C22 1.523(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.535(9) . ?
C23 C25 1.522(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.528(7) . ?
C26 C28 1.521(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 146.37(6) . . ?
Cl1 Ru1 P1 92.81(5) . . ?
Cl1 Ru1 P2 90.30(5) . . ?
Cl2 Ru1 P1 93.43(5) . . ?
Cl2 Ru1 P2 89.65(5) . . ?
P2 Ru1 P1 169.23(5) . . ?
C7 Ru1 Cl1 98.34(14) . . ?
C7 Ru1 Cl2 115.09(14) . . ?
C7 Ru1 P1 85.27(15) . . ?
C7 Ru1 P2 84.08(15) . . ?
C1 P1 Ru1 98.21(17) . . ?
C1 P1 C17 105.1(3) . . ?
C1 P1 C20 102.8(2) . . ?
C17 P1 Ru1 122.9(3) . . ?
C20 P1 Ru1 122.63(19) . . ?
C20 P1 C17 101.9(3) . . ?
C11 P2 Ru1 99.25(16) . . ?
C11 P2 C23 111.3(2) . . ?
C11 P2 C26 101.6(2) . . ?
C23 P2 Ru1 123.7(2) . . ?
C23 P2 C26 103.9(2) . . ?
C26 P2 Ru1 114.98(16) . . ?
C2 C1 P1 123.5(4) . . ?
C2 C1 C6 121.2(5) . . ?
C6 C1 P1 115.3(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.4(5) . . ?
C4 C5 C10 119.8(5) . . ?
C6 C5 C10 122.7(4) . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 C7 118.2(4) . . ?
C5 C6 C7 122.2(5) . . ?
C6 C7 Ru1 122.6(4) . . ?
C8 C7 Ru1 121.6(3) . . ?
C8 C7 C6 115.6(4) . . ?
C9 C8 C7 122.3(4) . . ?
C11 C8 C7 119.0(4) . . ?
C11 C8 C9 118.6(4) . . ?
C8 C9 C10 121.4(5) . . ?
C14 C9 C8 118.5(4) . . ?
C14 C9 C10 119.7(5) . . ?
C5 C10 C9 112.5(4) . . ?
C5 C10 C15 107.6(4) . . ?
C5 C10 C16 111.0(4) . . ?
C9 C10 C15 105.5(4) . . ?
C9 C10 C16 110.6(4) . . ?
C16 C10 C15 109.4(5) . . ?
C8 C11 P2 111.6(4) . . ?
C12 C11 P2 126.3(4) . . ?
C12 C11 C8 121.5(5) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 104.4 . . ?
P1 C17 H17A 92.8 . . ?
C18 C17 P1 113.5(4) . . ?
C18 C17 H17 104.7 . . ?
C18 C17 H17A 92.8 . . ?
C19 C17 P1 118.3(6) . . ?
C19 C17 H17 104.4 . . ?
C19 C17 C18 109.9(6) . . ?
C19A C17 P1 118.6(8) . . ?
C19A C17 C18 127.2(9) . . ?
C19A C17 H17A 92.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20 107.5 . . ?
C21 C20 P1 109.8(4) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 P1 112.1(4) . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 112.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 107.7 . . ?
C24 C23 P2 107.4(4) . . ?
C24 C23 H23 107.7 . . ?
C25 C23 P2 114.8(4) . . ?
C25 C23 H23 107.7 . . ?
C25 C23 C24 111.2(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 107.1 . . ?
C27 C26 P2 114.4(3) . . ?
C27 C26 H26 107.1 . . ?
C28 C26 P2 110.9(3) . . ?
C28 C26 H26 107.1 . . ?
C28 C26 C27 109.8(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_181114laurie_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2309266'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 Cl P2 Ru'
_chemical_formula_sum            'C28 H40 Cl P2 Ru'
_chemical_formula_weight         575.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0549(5)
_cell_length_b                   17.2496(9)
_cell_length_c                   17.9774(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2808.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.5045
_cell_measurement_theta_min      3.551
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.559
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.7298.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26865
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.385
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3745
_reflns_number_total             5455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 
;
 Flack x determined using 1194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.46965(12) 0.46766(5) 0.34817(5) 0.0406(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5416(8) 0.5668(2) 0.2643(2) 0.107(2) Uani 1 1 d . . . A 2
P1 P 0.3804(4) 0.55265(17) 0.43567(17) 0.0412(8) Uani 1 1 d . . . . .
P2 P 0.5817(4) 0.37060(18) 0.28077(17) 0.0403(9) Uani 1 1 d . . . . .
C1 C 0.4209(14) 0.5026(6) 0.5215(7) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.3897(15) 0.5272(8) 0.5919(7) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.332412 0.572749 0.598836 0.054 Uiso 1 1 calc R . . . .
C3 C 0.4403(16) 0.4867(7) 0.6533(7) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.418087 0.504110 0.702225 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5232(16) 0.4209(7) 0.6424(7) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.560324 0.394231 0.684625 0.057 Uiso 1 1 calc R . . . .
C5 C 0.5549(14) 0.3919(6) 0.5721(6) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.5020(13) 0.4332(6) 0.5107(6) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.5293(15) 0.4063(6) 0.4326(6) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.5964(14) 0.3297(6) 0.4249(6) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.6401(14) 0.2850(7) 0.4866(7) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.6424(15) 0.3165(7) 0.5643(7) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.6899(15) 0.2082(7) 0.4739(8) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.723672 0.177721 0.514505 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6898(16) 0.1775(7) 0.4032(8) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.713892 0.124345 0.396742 0.056 Uiso 1 1 calc R . . . .
C13 C 0.6553(13) 0.2222(6) 0.3403(8) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.662194 0.200742 0.291815 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6108(14) 0.2988(6) 0.3506(7) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.8059(18) 0.3377(10) 0.5826(9) 0.062(4) Uani 1 1 d . . . . .
H15A H 0.837112 0.381341 0.551376 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.869335 0.292885 0.572756 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.813808 0.352334 0.635113 0.093 Uiso 1 1 calc GR . . . .
C16 C 0.5873(18) 0.2558(8) 0.6195(8) 0.059(4) Uani 1 1 d . . . . .
H16A H 0.591129 0.277077 0.670008 0.088 Uiso 1 1 calc GR . . . .
H16B H 0.650207 0.209620 0.616627 0.088 Uiso 1 1 calc GR . . . .
H16C H 0.485332 0.241605 0.607347 0.088 Uiso 1 1 calc GR . . . .
C17 C 0.4838(19) 0.6437(7) 0.4417(8) 0.056(4) Uani 1 1 d . . . . .
H17 H 0.479343 0.668383 0.391367 0.067 Uiso 1 1 calc R . . . .
C18 C 0.646(2) 0.6254(10) 0.4571(11) 0.082(6) Uani 1 1 d . . . . .
H18A H 0.655790 0.601859 0.506479 0.123 Uiso 1 1 calc GR . . . .
H18B H 0.704240 0.673332 0.455237 0.123 Uiso 1 1 calc GR . . . .
H18C H 0.683160 0.589138 0.419385 0.123 Uiso 1 1 calc GR . . . .
C19 C 0.430(2) 0.7046(8) 0.4979(9) 0.078(6) Uani 1 1 d . . . . .
H19A H 0.335415 0.725833 0.481457 0.118 Uiso 1 1 calc GR . . . .
H19B H 0.503138 0.746514 0.501303 0.118 Uiso 1 1 calc GR . . . .
H19C H 0.418399 0.680348 0.546822 0.118 Uiso 1 1 calc GR . . . .
C20 C 0.1845(18) 0.5806(9) 0.4419(8) 0.059(4) Uani 1 1 d . . . . .
H20 H 0.173435 0.619357 0.482878 0.071 Uiso 1 1 calc R . . . .
C21 C 0.140(2) 0.6199(10) 0.3679(8) 0.075(5) Uani 1 1 d . . . . .
H21A H 0.201012 0.666240 0.360291 0.112 Uiso 1 1 calc GR . . . .
H21B H 0.035935 0.634614 0.369791 0.112 Uiso 1 1 calc GR . . . .
H21C H 0.156233 0.583604 0.326694 0.112 Uiso 1 1 calc GR . . . .
C22 C 0.0885(18) 0.5110(8) 0.4598(8) 0.060(4) Uani 1 1 d . . . . .
H22A H 0.099380 0.471975 0.420532 0.090 Uiso 1 1 calc GR . . . .
H22B H -0.015067 0.527266 0.462804 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.119027 0.488785 0.507517 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.7725(17) 0.3947(8) 0.2502(7) 0.049(4) Uani 1 1 d . . . . .
H23 H 0.764285 0.438315 0.213760 0.058 Uiso 1 1 calc R . . . .
C24 C 0.8586(16) 0.4257(8) 0.3175(7) 0.051(4) Uani 1 1 d . . . . .
H24A H 0.799899 0.465570 0.342718 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.952144 0.448297 0.300654 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.878758 0.383121 0.352104 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.8544(16) 0.3304(8) 0.2119(8) 0.051(4) Uani 1 1 d . . . . .
H25A H 0.870220 0.287638 0.246902 0.077 Uiso 1 1 calc GR . . . .
H25B H 0.950070 0.349651 0.194307 0.077 Uiso 1 1 calc GR . . . .
H25C H 0.796402 0.311860 0.169431 0.077 Uiso 1 1 calc GR . . . .
C26 C 0.4988(16) 0.3229(8) 0.2011(7) 0.051(4) Uani 1 1 d . . . . .
H26 H 0.562031 0.277621 0.187329 0.061 Uiso 1 1 calc R . . . .
C27 C 0.343(2) 0.2930(9) 0.2181(9) 0.066(5) Uani 1 1 d . . . . .
H27A H 0.347221 0.256473 0.259739 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.303264 0.266754 0.174083 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.279039 0.336743 0.231229 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.496(2) 0.3790(10) 0.1355(7) 0.069(5) Uani 1 1 d . . . . .
H28A H 0.432384 0.423131 0.147341 0.104 Uiso 1 1 calc GR . . . .
H28B H 0.458060 0.352255 0.091375 0.104 Uiso 1 1 calc GR . . . .
H28C H 0.596638 0.397495 0.125553 0.104 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.371(4) . ?
Ru1 P1 2.297(3) . ?
Ru1 P2 2.302(3) . ?
Ru1 C7 1.928(12) . ?
P1 C1 1.806(12) . ?
P1 C17 1.832(14) . ?
P1 C20 1.842(16) . ?
P2 C14 1.783(13) . ?
P2 C23 1.860(15) . ?
P2 C26 1.814(13) . ?
C1 C2 1.363(16) . ?
C1 C6 1.418(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(15) . ?
C5 C6 1.399(15) . ?
C5 C10 1.529(16) . ?
C6 C7 1.500(15) . ?
C7 C8 1.461(16) . ?
C8 C9 1.406(16) . ?
C8 C14 1.444(16) . ?
C9 C10 1.499(17) . ?
C9 C11 1.418(16) . ?
C10 C15 1.56(2) . ?
C10 C16 1.527(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.53(3) . ?
C17 C19 1.537(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.545(19) . ?
C20 C22 1.52(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.536(18) . ?
C23 C25 1.502(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.53(2) . ?
C26 C28 1.525(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 94.13(14) . . ?
P1 Ru1 P2 168.39(12) . . ?
P2 Ru1 Cl1 93.93(13) . . ?
C7 Ru1 Cl1 145.1(4) . . ?
C7 Ru1 P1 84.9(4) . . ?
C7 Ru1 P2 83.8(4) . . ?
C1 P1 Ru1 102.1(4) . . ?
C1 P1 C17 104.8(6) . . ?
C1 P1 C20 105.6(7) . . ?
C17 P1 Ru1 114.0(5) . . ?
C17 P1 C20 105.3(7) . . ?
C20 P1 Ru1 123.2(5) . . ?
C14 P2 Ru1 101.5(4) . . ?
C14 P2 C23 103.1(6) . . ?
C14 P2 C26 107.6(6) . . ?
C23 P2 Ru1 113.7(4) . . ?
C26 P2 Ru1 124.2(5) . . ?
C26 P2 C23 104.6(6) . . ?
C2 C1 P1 127.0(10) . . ?
C2 C1 C6 119.8(12) . . ?
C6 C1 P1 113.0(8) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(13) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(12) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(12) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 117.6(10) . . ?
C4 C5 C10 119.8(10) . . ?
C6 C5 C10 122.6(10) . . ?
C1 C6 C7 118.4(10) . . ?
C5 C6 C1 120.0(10) . . ?
C5 C6 C7 121.6(10) . . ?
C6 C7 Ru1 121.4(8) . . ?
C8 C7 Ru1 122.7(8) . . ?
C8 C7 C6 115.9(10) . . ?
C9 C8 C7 122.6(11) . . ?
C9 C8 C14 120.1(10) . . ?
C14 C8 C7 117.2(10) . . ?
C8 C9 C10 122.7(11) . . ?
C8 C9 C11 118.3(12) . . ?
C11 C9 C10 118.9(11) . . ?
C5 C10 C15 105.8(11) . . ?
C9 C10 C5 112.8(10) . . ?
C9 C10 C15 107.2(12) . . ?
C9 C10 C16 110.6(11) . . ?
C16 C10 C5 110.8(11) . . ?
C16 C10 C15 109.5(11) . . ?
C9 C11 H11 119.8 . . ?
C12 C11 C9 120.5(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(12) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(12) . . ?
C14 C13 H13 120.7 . . ?
C8 C14 P2 112.5(8) . . ?
C13 C14 P2 127.4(10) . . ?
C13 C14 C8 119.9(11) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 106.9 . . ?
C18 C17 P1 109.0(10) . . ?
C18 C17 H17 106.9 . . ?
C18 C17 C19 109.0(15) . . ?
C19 C17 P1 117.6(11) . . ?
C19 C17 H17 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20 108.4 . . ?
C21 C20 P1 108.1(11) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 P1 111.0(10) . . ?
C22 C20 H20 108.4 . . ?
C22 C20 C21 112.4(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 107.0 . . ?
C24 C23 P2 108.5(9) . . ?
C24 C23 H23 107.0 . . ?
C25 C23 P2 115.4(9) . . ?
C25 C23 H23 107.0 . . ?
C25 C23 C24 111.6(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 108.2 . . ?
C27 C26 P2 112.1(10) . . ?
C27 C26 H26 108.2 . . ?
C28 C26 P2 109.3(10) . . ?
C28 C26 H26 108.2 . . ?
C28 C26 C27 110.7(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld281
_database_code_depnum_ccdc_archive 'CCDC 2309268'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2023-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H86 P4 Ru2'
_chemical_formula_sum            'C56 H86 P4 Ru2'
_chemical_formula_weight         1085.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9417(7)
_cell_length_b                   14.5639(11)
_cell_length_c                   17.1311(10)
_cell_angle_alpha                106.789(4)
_cell_angle_beta                 90.328(4)
_cell_angle_gamma                91.710(5)
_cell_volume                     2612.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    173
_cell_measurement_theta_max      66.665
_cell_measurement_theta_min      3.518
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    6.096
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.1092 after correction.
The Ratio of minimum to maximum transmission is 0.7161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0560
0.00 0.00 1.00 0.0150
0.00 -1.00 0.00 0.0220
0.00 1.00 0.00 0.0430
-1.00 1.00 1.00 0.0210
1.00 -1.00 -1.00 0.0230
-1.00 0.00 1.00 0.0140
1.00 0.00 -1.00 0.0250
-1.00 0.00 -1.00 0.0420
1.00 0.00 1.00 0.0330
0.00 1.00 -1.00 0.0320
0.00 -1.00 1.00 0.0220

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31954
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.762
_diffrn_reflns_theta_max         66.762
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.028576
_diffrn_source_voltage           44.65
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6822
_reflns_number_total             8889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8889
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Ru1 \\sim H \\sim HA \\sim HB \\sim Ru2 \\sim HC: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C13(H13), C17(H17), C20(H20), C23(H23), C26(H26), C41(H41), C45(H45),
 C48(H48), C51(H51), C54(H54)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C31(H31), C32(H32),
 C33(H33), C37(H37), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.62871(4) 0.19642(4) 0.30203(3) 0.01922(18) Uani 1 1 d . U . . .
H H 0.609(7) 0.111(6) 0.259(5) 0.021(5) Uiso 1 1 d . U . . .
HA H 0.587(7) 0.324(6) 0.312(5) 0.018(4) Uiso 1 1 d . U . . .
HB H 0.584(7) 0.165(6) 0.197(5) 0.019(4) Uiso 1 1 d . U . . .
Ru2 Ru 0.64024(4) 0.29296(4) 0.19794(3) 0.01926(18) Uani 1 1 d . U . . .
HC H 0.615(7) 0.347(6) 0.208(5) 0.015(5) Uiso 1 1 d . U . . .
P1 P 0.45580(15) 0.20073(13) 0.37692(10) 0.0203(4) Uani 1 1 d . . . . .
P2 P 0.76656(16) 0.08152(13) 0.29833(10) 0.0213(4) Uani 1 1 d . . . . .
P3 P 0.76824(16) 0.42074(13) 0.21114(10) 0.0210(4) Uani 1 1 d . . . . .
P4 P 0.47742(15) 0.29804(12) 0.11782(10) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.6242(7) 0.2555(5) 0.4976(4) 0.0218(14) Uani 1 1 d . . . . .
C2 C 0.5010(6) 0.2301(5) 0.4838(4) 0.0200(13) Uani 1 1 d . . . . .
C3 C 0.4232(7) 0.2365(6) 0.5496(5) 0.0284(16) Uani 1 1 d . . . . .
H3 H 0.338647 0.219605 0.540460 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4712(7) 0.2676(6) 0.6282(5) 0.0315(17) Uani 1 1 d . . . . .
H4 H 0.418593 0.274119 0.673294 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5935(8) 0.2892(6) 0.6417(5) 0.0348(18) Uani 1 1 d . . . . .
H5 H 0.624681 0.308082 0.696055 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6747(6) 0.2842(5) 0.5769(4) 0.0236(14) Uani 1 1 d . . . . .
C7 C 0.8237(6) 0.2055(5) 0.4415(4) 0.0244(15) Uani 1 1 d . . . . .
C8 C 0.8757(6) 0.1320(5) 0.3817(4) 0.0239(15) Uani 1 1 d . . . . .
C9 C 0.9848(6) 0.0916(6) 0.3950(5) 0.0295(16) Uani 1 1 d . . . . .
H9 H 1.021485 0.044159 0.352262 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0387(7) 0.1221(6) 0.4720(5) 0.0332(18) Uani 1 1 d . . . . .
H10 H 1.112831 0.094967 0.482215 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9847(7) 0.1926(6) 0.5348(5) 0.0320(17) Uani 1 1 d . . . . .
H11 H 1.022236 0.212074 0.587455 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8783(6) 0.2338(5) 0.5214(4) 0.0242(15) Uani 1 1 d . . . . .
C13 C 0.7072(6) 0.2484(5) 0.4249(4) 0.0202(13) Uani 1 1 d . . . . .
H13 H 0.731595 0.316656 0.430297 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8137(7) 0.3075(6) 0.5884(4) 0.0276(16) Uani 1 1 d . . . . .
C15 C 0.8409(7) 0.4097(6) 0.5811(5) 0.0336(17) Uani 1 1 d . . . . .
H15A H 0.801615 0.416113 0.531446 0.050 Uiso 1 1 calc R U . . .
H15B H 0.929414 0.420373 0.578466 0.050 Uiso 1 1 calc R U . . .
H15C H 0.808747 0.457244 0.628723 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8563(7) 0.3057(7) 0.6745(5) 0.0347(18) Uani 1 1 d . . . . .
H16A H 0.818132 0.357469 0.715929 0.052 Uiso 1 1 calc R U . . .
H16B H 0.945441 0.314548 0.679248 0.052 Uiso 1 1 calc R U . . .
H16C H 0.832176 0.243778 0.682663 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3390(6) 0.1011(5) 0.3597(4) 0.0252(15) Uani 1 1 d . . . . .
H17 H 0.270049 0.124866 0.397441 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2879(8) 0.0756(7) 0.2734(5) 0.039(2) Uani 1 1 d . . . . .
H18A H 0.247681 0.131196 0.264906 0.058 Uiso 1 1 calc R U . . .
H18B H 0.228401 0.021817 0.264844 0.058 Uiso 1 1 calc R U . . .
H18C H 0.354655 0.057155 0.234617 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3854(7) 0.0117(6) 0.3781(5) 0.0353(18) Uani 1 1 d . . . . .
H19A H 0.456243 -0.011579 0.344110 0.053 Uiso 1 1 calc R U . . .
H19B H 0.320413 -0.038370 0.366181 0.053 Uiso 1 1 calc R U . . .
H19C H 0.409477 0.027506 0.435756 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3596(6) 0.3042(5) 0.3749(5) 0.0254(15) Uani 1 1 d . . . . .
H20 H 0.354796 0.305799 0.316982 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2278(7) 0.3026(7) 0.4052(6) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.183124 0.245564 0.371177 0.060 Uiso 1 1 calc R U . . .
H21B H 0.187095 0.360361 0.401806 0.060 Uiso 1 1 calc R U . . .
H21C H 0.229066 0.300741 0.461937 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4231(7) 0.3993(5) 0.4250(5) 0.0296(16) Uani 1 1 d . . . . .
H22A H 0.384432 0.453278 0.412374 0.044 Uiso 1 1 calc R U . . .
H22B H 0.509876 0.399179 0.411230 0.044 Uiso 1 1 calc R U . . .
H22C H 0.415139 0.405892 0.483341 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7183(7) -0.0323(6) 0.3209(5) 0.0311(17) Uani 1 1 d . . . . .
H23 H 0.640980 -0.056646 0.289336 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8082(9) -0.1132(6) 0.2996(6) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.821380 -0.133042 0.240585 0.066 Uiso 1 1 calc R U . . .
H24B H 0.775072 -0.167827 0.316168 0.066 Uiso 1 1 calc R U . . .
H24C H 0.886211 -0.090831 0.328165 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6877(8) -0.0080(6) 0.4119(5) 0.0351(18) Uani 1 1 d . . . . .
H25A H 0.763349 -0.003070 0.443937 0.053 Uiso 1 1 calc R U . . .
H25B H 0.633849 -0.058778 0.421035 0.053 Uiso 1 1 calc R U . . .
H25C H 0.646409 0.053249 0.428671 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8587(7) 0.0396(6) 0.2062(4) 0.0275(16) Uani 1 1 d . . . . .
H26 H 0.913874 -0.010231 0.214704 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7741(8) -0.0092(6) 0.1323(5) 0.0367(19) Uani 1 1 d . . . . .
H27A H 0.729140 -0.063596 0.142737 0.055 Uiso 1 1 calc R U . . .
H27B H 0.823432 -0.032140 0.083385 0.055 Uiso 1 1 calc R U . . .
H27C H 0.715958 0.037176 0.124038 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9392(7) 0.1184(6) 0.1887(5) 0.0284(16) Uani 1 1 d . . . . .
H28A H 0.887607 0.164031 0.172718 0.043 Uiso 1 1 calc R U . . .
H28B H 0.994939 0.089860 0.144377 0.043 Uiso 1 1 calc R U . . .
H28C H 0.986714 0.152051 0.237846 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6513(7) 0.2449(5) 0.0056(4) 0.0225(14) Uani 1 1 d . . . . .
C30 C 0.5288(6) 0.2682(5) 0.0109(4) 0.0222(14) Uani 1 1 d . . . . .
C31 C 0.4585(7) 0.2644(6) -0.0567(5) 0.0301(16) Uani 1 1 d . . . . .
H31 H 0.374835 0.280429 -0.051293 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5118(8) 0.2366(6) -0.1338(4) 0.0342(18) Uani 1 1 d . . . . .
H32 H 0.463891 0.231994 -0.181231 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6342(7) 0.2158(6) -0.1406(5) 0.0324(17) Uani 1 1 d . . . . .
H33 H 0.670248 0.198548 -0.192895 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7063(6) 0.2199(5) -0.0715(4) 0.0254(15) Uani 1 1 d . . . . .
C35 C 0.8448(6) 0.3028(5) 0.0727(4) 0.0228(14) Uani 1 1 d . . . . .
C36 C 0.8861(6) 0.3804(5) 0.1348(4) 0.0243(15) Uani 1 1 d . . . . .
C37 C 0.9951(7) 0.4298(6) 0.1279(5) 0.0280(15) Uani 1 1 d . . . . .
H37 H 1.026248 0.480382 0.172658 0.034 Uiso 1 1 calc R U . . .
C38 C 1.0565(6) 0.4045(6) 0.0558(5) 0.0333(18) Uani 1 1 d . . . . .
H38 H 1.130276 0.437961 0.050383 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0115(7) 0.3301(6) -0.0095(5) 0.0327(17) Uani 1 1 d . . . . .
H39 H 1.054971 0.314490 -0.059198 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9046(7) 0.2776(6) -0.0045(4) 0.0262(15) Uani 1 1 d . . . . .
C41 C 0.7244(6) 0.2495(5) 0.0809(4) 0.0205(14) Uani 1 1 d . . . . .
H41 H 0.747933 0.181795 0.074015 0.025 Uiso 1 1 calc R U . . .
C42 C 0.8447(7) 0.2001(6) -0.0751(4) 0.0289(16) Uani 1 1 d . . . . .
C43 C 0.8987(8) 0.2056(7) -0.1565(5) 0.039(2) Uani 1 1 d . . . . .
H43A H 0.862798 0.153490 -0.201287 0.058 Uiso 1 1 calc R U . . .
H43B H 0.987526 0.199296 -0.155144 0.058 Uiso 1 1 calc R U . . .
H43C H 0.880036 0.267458 -0.164973 0.058 Uiso 1 1 calc R U . . .
C44 C 0.8680(8) 0.0999(6) -0.0666(5) 0.0349(18) Uani 1 1 d . . . . .
H44A H 0.826447 0.092164 -0.018264 0.052 Uiso 1 1 calc R U . . .
H44B H 0.956071 0.092546 -0.060987 0.052 Uiso 1 1 calc R U . . .
H44C H 0.836313 0.050927 -0.115225 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3657(7) 0.3940(5) 0.1281(4) 0.0261(15) Uani 1 1 d . . . . .
H45 H 0.296370 0.365917 0.089525 0.031 Uiso 1 1 calc R U . . .
C46 C 0.4139(8) 0.4830(6) 0.1063(5) 0.0340(17) Uani 1 1 d . . . . .
H46A H 0.473998 0.518008 0.147644 0.051 Uiso 1 1 calc R U . . .
H46B H 0.345812 0.524552 0.104435 0.051 Uiso 1 1 calc R U . . .
H46C H 0.452684 0.463345 0.052891 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3126(8) 0.4235(7) 0.2138(5) 0.040(2) Uani 1 1 d . . . . .
H47A H 0.272157 0.367557 0.224679 0.061 Uiso 1 1 calc R U . . .
H47B H 0.253045 0.473462 0.217773 0.061 Uiso 1 1 calc R U . . .
H47C H 0.378675 0.448215 0.253958 0.061 Uiso 1 1 calc R U . . .
C48 C 0.3697(6) 0.1919(5) 0.1133(4) 0.0256(15) Uani 1 1 d . . . . .
H48 H 0.362434 0.188185 0.170520 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2388(7) 0.1949(6) 0.0816(5) 0.0364(18) Uani 1 1 d . . . . .
H49A H 0.241498 0.201962 0.026417 0.055 Uiso 1 1 calc R U . . .
H49B H 0.197452 0.249455 0.117728 0.055 Uiso 1 1 calc R U . . .
H49C H 0.193990 0.135200 0.080290 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4246(7) 0.0989(5) 0.0646(5) 0.0298(16) Uani 1 1 d . . . . .
H50A H 0.382666 0.044865 0.077573 0.045 Uiso 1 1 calc R U . . .
H50B H 0.511720 0.099826 0.078339 0.045 Uiso 1 1 calc R U . . .
H50C H 0.414754 0.091884 0.006208 0.045 Uiso 1 1 calc R U . . .
C51 C 0.7253(7) 0.5341(5) 0.1886(4) 0.0275(15) Uani 1 1 d . . . . .
H51 H 0.642591 0.550474 0.212096 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7117(7) 0.5137(6) 0.0954(5) 0.0318(17) Uani 1 1 d . . . . .
H52A H 0.660394 0.562027 0.083379 0.048 Uiso 1 1 calc R U . . .
H52B H 0.673472 0.449790 0.072045 0.048 Uiso 1 1 calc R U . . .
H52C H 0.792566 0.516181 0.071712 0.048 Uiso 1 1 calc R U . . .
C53 C 0.8084(9) 0.6233(6) 0.2218(6) 0.040(2) Uani 1 1 d . . . . .
H53A H 0.890799 0.610131 0.200163 0.061 Uiso 1 1 calc R U . . .
H53B H 0.811952 0.640188 0.281493 0.061 Uiso 1 1 calc R U . . .
H53C H 0.775741 0.676795 0.205152 0.061 Uiso 1 1 calc R U . . .
C54 C 0.8553(7) 0.4676(5) 0.3096(4) 0.0253(15) Uani 1 1 d . . . . .
H54 H 0.911590 0.521012 0.304914 0.030 Uiso 1 1 calc R U . . .
C55 C 0.7672(8) 0.5084(6) 0.3784(4) 0.0367(19) Uani 1 1 d . . . . .
H55A H 0.713647 0.456536 0.385989 0.055 Uiso 1 1 calc R U . . .
H55B H 0.717519 0.556567 0.364683 0.055 Uiso 1 1 calc R U . . .
H55C H 0.813602 0.538253 0.428936 0.055 Uiso 1 1 calc R U . . .
C56 C 0.9337(6) 0.3898(6) 0.3283(5) 0.0273(15) Uani 1 1 d . . . . .
H56A H 0.981259 0.417978 0.378633 0.041 Uiso 1 1 calc R U . . .
H56B H 0.989349 0.364560 0.283113 0.041 Uiso 1 1 calc R U . . .
H56C H 0.880112 0.337587 0.335063 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H 1.26(8) . ?
Ru1 HA 1.88(8) . ?
Ru1 HB 1.78(8) . ?
Ru1 Ru2 2.5714(7) . ?
Ru1 P1 2.2841(17) . ?
Ru1 P2 2.2738(18) . ?
Ru1 C13 2.182(7) . ?
Ru2 HA 1.98(8) . ?
Ru2 HB 1.94(8) . ?
Ru2 HC 0.82(9) . ?
Ru2 P3 2.2525(18) . ?
Ru2 P4 2.2588(18) . ?
Ru2 C41 2.143(6) . ?
P1 C2 1.817(7) . ?
P1 C17 1.861(7) . ?
P1 C20 1.871(7) . ?
P2 C8 1.825(8) . ?
P2 C23 1.870(8) . ?
P2 C26 1.838(7) . ?
P3 C36 1.828(7) . ?
P3 C51 1.873(8) . ?
P3 C54 1.870(7) . ?
P4 C30 1.852(7) . ?
P4 C45 1.855(7) . ?
P4 C48 1.899(7) . ?
C1 C2 1.387(10) . ?
C1 C6 1.406(10) . ?
C1 C13 1.526(9) . ?
C2 C3 1.401(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(10) . ?
C6 C14 1.547(10) . ?
C7 C8 1.388(11) . ?
C7 C12 1.431(10) . ?
C7 C13 1.497(10) . ?
C8 C9 1.393(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(11) . ?
C12 C14 1.521(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.549(11) . ?
C14 C16 1.552(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.516(11) . ?
C17 C19 1.525(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.538(10) . ?
C20 C22 1.546(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.522(11) . ?
C23 C25 1.536(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.546(11) . ?
C26 C28 1.524(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.389(10) . ?
C29 C34 1.409(10) . ?
C29 C41 1.498(10) . ?
C30 C31 1.374(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(11) . ?
C34 C42 1.548(10) . ?
C35 C36 1.372(11) . ?
C35 C40 1.433(9) . ?
C35 C41 1.537(9) . ?
C36 C37 1.398(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.368(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(11) . ?
C40 C42 1.524(11) . ?
C41 H41 1.0000 . ?
C42 C43 1.540(10) . ?
C42 C44 1.537(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.528(11) . ?
C45 C47 1.529(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.536(11) . ?
C48 C50 1.514(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.542(10) . ?
C51 C53 1.528(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.522(10) . ?
C54 C56 1.544(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H Ru1 HA 143(4) . . ?
H Ru1 HB 57(4) . . ?
HA Ru1 HB 89(3) . . ?
Ru2 Ru1 H 104(4) . . ?
Ru2 Ru1 HA 50(2) . . ?
Ru2 Ru1 HB 49(2) . . ?
P1 Ru1 H 94(3) . . ?
P1 Ru1 HA 81(2) . . ?
P1 Ru1 HB 108(2) . . ?
P1 Ru1 Ru2 119.22(5) . . ?
P2 Ru1 H 59(4) . . ?
P2 Ru1 HA 153(2) . . ?
P2 Ru1 HB 100(2) . . ?
P2 Ru1 Ru2 120.04(5) . . ?
P2 Ru1 P1 119.12(6) . . ?
C13 Ru1 H 129(4) . . ?
C13 Ru1 HA 87(2) . . ?
C13 Ru1 HB 171(2) . . ?
C13 Ru1 Ru2 123.28(18) . . ?
C13 Ru1 P1 80.03(18) . . ?
C13 Ru1 P2 79.34(18) . . ?
Ru1 Ru2 HA 47(2) . . ?
Ru1 Ru2 HB 44(2) . . ?
Ru1 Ru2 HC 122(5) . . ?
HA Ru2 HB 82(3) . . ?
HA Ru2 HC 76(6) . . ?
HB Ru2 HC 140(6) . . ?
P3 Ru2 Ru1 123.60(5) . . ?
P3 Ru2 HA 98(2) . . ?
P3 Ru2 HB 159(2) . . ?
P3 Ru2 HC 59(5) . . ?
P3 Ru2 P4 111.02(7) . . ?
P4 Ru2 Ru1 120.87(5) . . ?
P4 Ru2 HA 109(2) . . ?
P4 Ru2 HB 88(2) . . ?
P4 Ru2 HC 68(5) . . ?
C41 Ru2 Ru1 126.3(2) . . ?
C41 Ru2 HA 170(2) . . ?
C41 Ru2 HB 96(2) . . ?
C41 Ru2 HC 111(5) . . ?
C41 Ru2 P3 80.86(19) . . ?
C41 Ru2 P4 80.39(19) . . ?
C2 P1 Ru1 108.0(2) . . ?
C2 P1 C17 106.1(3) . . ?
C2 P1 C20 102.4(3) . . ?
C17 P1 Ru1 124.7(2) . . ?
C17 P1 C20 101.7(3) . . ?
C20 P1 Ru1 111.7(2) . . ?
C8 P2 Ru1 106.8(2) . . ?
C8 P2 C23 100.5(3) . . ?
C8 P2 C26 105.8(3) . . ?
C23 P2 Ru1 120.4(3) . . ?
C26 P2 Ru1 117.9(3) . . ?
C26 P2 C23 103.3(3) . . ?
C36 P3 Ru2 105.8(3) . . ?
C36 P3 C51 99.9(3) . . ?
C36 P3 C54 104.4(3) . . ?
C51 P3 Ru2 124.5(3) . . ?
C54 P3 Ru2 117.4(2) . . ?
C54 P3 C51 102.1(3) . . ?
C30 P4 Ru2 108.2(2) . . ?
C30 P4 C45 105.4(3) . . ?
C30 P4 C48 101.1(3) . . ?
C45 P4 Ru2 129.4(2) . . ?
C45 P4 C48 100.3(3) . . ?
C48 P4 Ru2 108.9(2) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 C13 119.2(6) . . ?
C6 C1 C13 119.5(6) . . ?
C1 C2 P1 113.3(5) . . ?
C1 C2 C3 120.1(6) . . ?
C3 C2 P1 126.3(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 116.9(7) . . ?
C1 C6 C14 119.0(6) . . ?
C5 C6 C14 124.1(7) . . ?
C8 C7 C12 118.4(7) . . ?
C8 C7 C13 120.8(6) . . ?
C12 C7 C13 120.6(6) . . ?
C7 C8 P2 110.4(5) . . ?
C7 C8 C9 122.1(7) . . ?
C9 C8 P2 126.1(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C14 118.0(6) . . ?
C11 C12 C7 119.2(7) . . ?
C11 C12 C14 122.8(7) . . ?
Ru1 C13 H13 103.6 . . ?
C1 C13 Ru1 118.9(5) . . ?
C1 C13 H13 103.6 . . ?
C7 C13 Ru1 117.5(4) . . ?
C7 C13 C1 107.4(6) . . ?
C7 C13 H13 103.6 . . ?
C6 C14 C15 109.2(6) . . ?
C6 C14 C16 110.2(6) . . ?
C12 C14 C6 107.5(6) . . ?
C12 C14 C15 110.1(6) . . ?
C12 C14 C16 111.7(6) . . ?
C15 C14 C16 108.0(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 107.3 . . ?
C18 C17 P1 110.5(5) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 110.2(7) . . ?
C19 C17 P1 113.8(5) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20 107.3 . . ?
C21 C20 P1 117.0(6) . . ?
C21 C20 H20 107.3 . . ?
C21 C20 C22 107.7(6) . . ?
C22 C20 P1 109.9(5) . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 107.4 . . ?
C24 C23 P2 116.6(6) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 109.5(7) . . ?
C25 C23 P2 108.2(5) . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 107.5 . . ?
C27 C26 P2 109.6(5) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 P2 113.6(5) . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 110.9(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.7(6) . . ?
C30 C29 C41 120.5(6) . . ?
C34 C29 C41 120.7(6) . . ?
C29 C30 P4 110.8(5) . . ?
C31 C30 P4 126.8(6) . . ?
C31 C30 C29 122.3(6) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(7) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(7) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C42 117.7(6) . . ?
C33 C34 C29 118.8(7) . . ?
C33 C34 C42 123.5(6) . . ?
C36 C35 C40 120.5(7) . . ?
C36 C35 C41 120.4(6) . . ?
C40 C35 C41 118.6(6) . . ?
C35 C36 P3 111.2(5) . . ?
C35 C36 C37 121.0(7) . . ?
C37 C36 P3 126.6(6) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(7) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(7) . . ?
C40 C39 H39 118.9 . . ?
C35 C40 C42 118.4(6) . . ?
C39 C40 C35 116.4(7) . . ?
C39 C40 C42 125.2(7) . . ?
Ru2 C41 H41 104.6 . . ?
C29 C41 Ru2 120.0(5) . . ?
C29 C41 C35 105.3(5) . . ?
C29 C41 H41 104.6 . . ?
C35 C41 Ru2 116.1(4) . . ?
C35 C41 H41 104.6 . . ?
C40 C42 C34 106.2(6) . . ?
C40 C42 C43 110.0(7) . . ?
C40 C42 C44 110.6(6) . . ?
C43 C42 C34 111.0(6) . . ?
C44 C42 C34 110.9(6) . . ?
C44 C42 C43 108.0(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P4 C45 H45 106.9 . . ?
C46 C45 P4 115.2(5) . . ?
C46 C45 H45 106.9 . . ?
C46 C45 C47 109.8(7) . . ?
C47 C45 P4 110.7(5) . . ?
C47 C45 H45 106.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P4 C48 H48 106.5 . . ?
C49 C48 P4 117.6(6) . . ?
C49 C48 H48 106.5 . . ?
C50 C48 P4 110.8(5) . . ?
C50 C48 H48 106.5 . . ?
C50 C48 C49 108.3(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P3 C51 H51 106.9 . . ?
C52 C51 P3 108.6(5) . . ?
C52 C51 H51 106.9 . . ?
C53 C51 P3 118.1(6) . . ?
C53 C51 H51 106.9 . . ?
C53 C51 C52 108.8(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
P3 C54 H54 108.0 . . ?
C55 C54 P3 109.7(5) . . ?
C55 C54 H54 108.0 . . ?
C55 C54 C56 111.0(6) . . ?
C56 C54 P3 111.9(5) . . ?
C56 C54 H54 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C2 C1 8.0(6) . . . . ?
Ru1 P1 C2 C3 -177.5(6) . . . . ?
Ru1 P1 C17 C18 -57.9(7) . . . . ?
Ru1 P1 C17 C19 66.7(6) . . . . ?
Ru1 P1 C20 C21 166.0(5) . . . . ?
Ru1 P1 C20 C22 -70.8(5) . . . . ?
Ru1 P2 C8 C7 23.2(5) . . . . ?
Ru1 P2 C8 C9 -170.4(6) . . . . ?
Ru1 P2 C23 C24 167.3(6) . . . . ?
Ru1 P2 C23 C25 -68.9(6) . . . . ?
Ru1 P2 C26 C27 -63.5(6) . . . . ?
Ru1 P2 C26 C28 61.2(6) . . . . ?
Ru2 P3 C36 C35 23.0(6) . . . . ?
Ru2 P3 C36 C37 -169.7(6) . . . . ?
Ru2 P3 C51 C52 -72.0(6) . . . . ?
Ru2 P3 C51 C53 163.6(5) . . . . ?
Ru2 P3 C54 C55 -66.1(6) . . . . ?
Ru2 P3 C54 C56 57.6(6) . . . . ?
Ru2 P4 C30 C29 3.4(6) . . . . ?
Ru2 P4 C30 C31 -179.2(6) . . . . ?
Ru2 P4 C45 C46 73.8(6) . . . . ?
Ru2 P4 C45 C47 -51.6(7) . . . . ?
Ru2 P4 C48 C49 164.2(5) . . . . ?
Ru2 P4 C48 C50 -70.5(6) . . . . ?
P1 C2 C3 C4 -174.6(6) . . . . ?
P2 C8 C9 C10 -160.9(6) . . . . ?
P3 C36 C37 C38 -161.4(6) . . . . ?
P4 C30 C31 C32 -177.4(6) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C1 C6 C14 C12 -40.1(9) . . . . ?
C1 C6 C14 C15 79.4(8) . . . . ?
C1 C6 C14 C16 -162.1(7) . . . . ?
C2 P1 C17 C18 175.9(6) . . . . ?
C2 P1 C17 C19 -59.5(6) . . . . ?
C2 P1 C20 C21 -78.6(6) . . . . ?
C2 P1 C20 C22 44.6(6) . . . . ?
C2 C1 C6 C5 -2.2(10) . . . . ?
C2 C1 C6 C14 177.4(7) . . . . ?
C2 C1 C13 Ru1 -0.8(9) . . . . ?
C2 C1 C13 C7 -137.3(7) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C3 C4 C5 C6 2.4(13) . . . . ?
C4 C5 C6 C1 -0.3(12) . . . . ?
C4 C5 C6 C14 -179.8(8) . . . . ?
C5 C6 C14 C12 139.5(7) . . . . ?
C5 C6 C14 C15 -101.1(8) . . . . ?
C5 C6 C14 C16 17.4(11) . . . . ?
C6 C1 C2 P1 177.5(5) . . . . ?
C6 C1 C2 C3 2.6(11) . . . . ?
C6 C1 C13 Ru1 176.8(5) . . . . ?
C6 C1 C13 C7 40.4(8) . . . . ?
C7 C8 C9 C10 3.9(11) . . . . ?
C7 C12 C14 C6 39.7(8) . . . . ?
C7 C12 C14 C15 -79.2(8) . . . . ?
C7 C12 C14 C16 160.7(6) . . . . ?
C8 P2 C23 C24 -76.0(7) . . . . ?
C8 P2 C23 C25 47.9(6) . . . . ?
C8 P2 C26 C27 177.2(5) . . . . ?
C8 P2 C26 C28 -58.1(6) . . . . ?
C8 C7 C12 C11 4.7(10) . . . . ?
C8 C7 C12 C14 -174.2(6) . . . . ?
C8 C7 C13 Ru1 -3.2(8) . . . . ?
C8 C7 C13 C1 133.9(7) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
C10 C11 C12 C7 -1.3(11) . . . . ?
C10 C11 C12 C14 177.5(7) . . . . ?
C11 C12 C14 C6 -139.2(7) . . . . ?
C11 C12 C14 C15 101.9(8) . . . . ?
C11 C12 C14 C16 -18.1(10) . . . . ?
C12 C7 C8 P2 160.9(5) . . . . ?
C12 C7 C8 C9 -6.0(10) . . . . ?
C12 C7 C13 Ru1 -177.9(5) . . . . ?
C12 C7 C13 C1 -40.8(8) . . . . ?
C13 C1 C2 P1 -4.9(8) . . . . ?
C13 C1 C2 C3 -179.8(6) . . . . ?
C13 C1 C6 C5 -179.8(7) . . . . ?
C13 C1 C6 C14 -0.2(10) . . . . ?
C13 C7 C8 P2 -13.9(8) . . . . ?
C13 C7 C8 C9 179.2(6) . . . . ?
C13 C7 C12 C11 179.5(6) . . . . ?
C13 C7 C12 C14 0.6(10) . . . . ?
C17 P1 C2 C1 143.8(5) . . . . ?
C17 P1 C2 C3 -41.7(7) . . . . ?
C17 P1 C20 C21 31.0(7) . . . . ?
C17 P1 C20 C22 154.2(5) . . . . ?
C20 P1 C2 C1 -110.0(6) . . . . ?
C20 P1 C2 C3 64.5(7) . . . . ?
C20 P1 C17 C18 69.1(6) . . . . ?
C20 P1 C17 C19 -166.3(5) . . . . ?
C23 P2 C8 C7 -103.2(5) . . . . ?
C23 P2 C8 C9 63.1(7) . . . . ?
C23 P2 C26 C27 72.1(6) . . . . ?
C23 P2 C26 C28 -163.3(6) . . . . ?
C26 P2 C8 C7 149.7(5) . . . . ?
C26 P2 C8 C9 -44.0(7) . . . . ?
C26 P2 C23 C24 33.1(8) . . . . ?
C26 P2 C23 C25 157.0(5) . . . . ?
C29 C30 C31 C32 -0.3(11) . . . . ?
C29 C34 C42 C40 -42.5(9) . . . . ?
C29 C34 C42 C43 -162.0(7) . . . . ?
C29 C34 C42 C44 77.8(8) . . . . ?
C30 P4 C45 C46 -56.4(6) . . . . ?
C30 P4 C45 C47 178.2(6) . . . . ?
C30 P4 C48 C49 -81.9(6) . . . . ?
C30 P4 C48 C50 43.4(6) . . . . ?
C30 C29 C34 C33 -2.4(11) . . . . ?
C30 C29 C34 C42 176.4(7) . . . . ?
C30 C29 C41 Ru2 -0.3(9) . . . . ?
C30 C29 C41 C35 -133.4(7) . . . . ?
C30 C31 C32 C33 -1.6(12) . . . . ?
C31 C32 C33 C34 1.5(13) . . . . ?
C32 C33 C34 C29 0.5(12) . . . . ?
C32 C33 C34 C42 -178.3(8) . . . . ?
C33 C34 C42 C40 136.3(8) . . . . ?
C33 C34 C42 C43 16.8(11) . . . . ?
C33 C34 C42 C44 -103.4(9) . . . . ?
C34 C29 C30 P4 179.9(6) . . . . ?
C34 C29 C30 C31 2.4(11) . . . . ?
C34 C29 C41 Ru2 177.6(5) . . . . ?
C34 C29 C41 C35 44.5(8) . . . . ?
C35 C36 C37 C38 4.7(11) . . . . ?
C35 C40 C42 C34 42.2(9) . . . . ?
C35 C40 C42 C43 162.4(7) . . . . ?
C35 C40 C42 C44 -78.2(8) . . . . ?
C36 P3 C51 C52 45.0(6) . . . . ?
C36 P3 C51 C53 -79.4(7) . . . . ?
C36 P3 C54 C55 177.2(5) . . . . ?
C36 P3 C54 C56 -59.0(6) . . . . ?
C36 C35 C40 C39 5.8(10) . . . . ?
C36 C35 C40 C42 -171.4(7) . . . . ?
C36 C35 C41 Ru2 -7.0(9) . . . . ?
C36 C35 C41 C29 128.2(7) . . . . ?
C36 C37 C38 C39 -0.5(12) . . . . ?
C37 C38 C39 C40 -1.0(12) . . . . ?
C38 C39 C40 C35 -1.6(11) . . . . ?
C38 C39 C40 C42 175.4(8) . . . . ?
C39 C40 C42 C34 -134.7(8) . . . . ?
C39 C40 C42 C43 -14.5(11) . . . . ?
C39 C40 C42 C44 104.8(8) . . . . ?
C40 C35 C36 P3 160.6(5) . . . . ?
C40 C35 C36 C37 -7.5(11) . . . . ?
C40 C35 C41 Ru2 -179.2(5) . . . . ?
C40 C35 C41 C29 -44.0(8) . . . . ?
C41 C29 C30 P4 -2.2(8) . . . . ?
C41 C29 C30 C31 -179.7(7) . . . . ?
C41 C29 C34 C33 179.6(7) . . . . ?
C41 C29 C34 C42 -1.5(10) . . . . ?
C41 C35 C36 P3 -11.5(9) . . . . ?
C41 C35 C36 C37 -179.6(7) . . . . ?
C41 C35 C40 C39 178.1(7) . . . . ?
C41 C35 C40 C42 0.9(10) . . . . ?
C45 P4 C30 C29 145.0(5) . . . . ?
C45 P4 C30 C31 -37.7(7) . . . . ?
C45 P4 C48 C49 26.2(6) . . . . ?
C45 P4 C48 C50 151.5(6) . . . . ?
C48 P4 C30 C29 -110.9(5) . . . . ?
C48 P4 C30 C31 66.5(7) . . . . ?
C48 P4 C45 C46 -161.1(6) . . . . ?
C48 P4 C45 C47 73.5(6) . . . . ?
C51 P3 C36 C35 -107.2(6) . . . . ?
C51 P3 C36 C37 60.1(7) . . . . ?
C51 P3 C54 C55 73.6(6) . . . . ?
C51 P3 C54 C56 -162.7(5) . . . . ?
C54 P3 C36 C35 147.5(5) . . . . ?
C54 P3 C36 C37 -45.2(7) . . . . ?
C54 P3 C51 C52 152.2(5) . . . . ?
C54 P3 C51 C53 27.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld38
_database_code_depnum_ccdc_archive 'CCDC 2309265'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H50 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C32 H50 Cl2 N2 P2 Ru'
_chemical_formula_weight         696.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0383(10)
_cell_length_b                   9.7315(5)
_cell_length_c                   18.7775(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.432(2)
_cell_angle_gamma                90
_cell_volume                     3369.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.232
_cell_measurement_theta_min      2.733
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.7705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0647 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8017. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456.0
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51846
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6589
_reflns_number_total             8326
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+2.5091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C28(H28), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21880(2) 0.47532(2) 0.77291(2) 0.01456(6) Uani 1 1 d . . . . .
Cl1 Cl 0.13848(3) 0.28741(6) 0.74851(4) 0.02979(15) Uani 1 1 d . . . . .
Cl2 Cl 0.27714(3) 0.63348(6) 0.86311(3) 0.02213(13) Uani 1 1 d . . . . .
P1 P 0.12236(3) 0.62492(6) 0.72342(3) 0.01639(13) Uani 1 1 d . . . . .
P2 P 0.32142(3) 0.33161(6) 0.79748(3) 0.01620(13) Uani 1 1 d . . . . .
N1 N 0.12883(12) 1.0150(2) 0.53182(11) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.53057(12) 0.3576(2) 0.66208(12) 0.0334(6) Uani 1 1 d . . . . .
C1 C 0.16228(12) 0.7287(2) 0.66389(12) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.13150(13) 0.8439(2) 0.62668(12) 0.0191(5) Uani 1 1 d . . . . .
H2 H 0.090810 0.885409 0.638758 0.023 Uiso 1 1 calc R . . . .
C3 C 0.15980(13) 0.9010(2) 0.57069(12) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.22008(13) 0.8352(2) 0.55538(12) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.238660 0.869395 0.516349 0.023 Uiso 1 1 calc R . . . .
C5 C 0.25374(12) 0.7220(2) 0.59487(11) 0.0155(5) Uani 1 1 d . . . . .
C6 C 0.31807(13) 0.6577(2) 0.57317(12) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.35827(13) 0.5539(2) 0.62993(12) 0.0172(5) Uani 1 1 d . . . . .
C8 C 0.42413(14) 0.5022(2) 0.62242(13) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.442099 0.533415 0.582397 0.027 Uiso 1 1 calc R . . . .
C9 C 0.46538(13) 0.4058(3) 0.67117(13) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.43693(13) 0.3603(2) 0.72947(12) 0.0214(5) Uani 1 1 d . . . . .
H10 H 0.463733 0.297458 0.764608 0.026 Uiso 1 1 calc R . . . .
C11 C 0.37005(13) 0.4069(2) 0.73575(11) 0.0164(5) Uani 1 1 d . . . . .
C12 C 0.32933(12) 0.5043(2) 0.68696(11) 0.0146(5) Uani 1 1 d . . . . .
C13 C 0.25853(12) 0.5500(2) 0.69772(11) 0.0141(4) Uani 1 1 d . . . . .
C14 C 0.22533(12) 0.6662(2) 0.65146(11) 0.0147(4) Uani 1 1 d . . . . .
C15 C 0.07611(14) 1.0945(3) 0.55891(14) 0.0262(6) Uani 1 1 d . . . . .
H15A H 0.035031 1.035640 0.561381 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.058847 1.171559 0.525508 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.098965 1.129964 0.608082 0.039 Uiso 1 1 calc GR . . . .
C16 C 0.16739(15) 1.0888(3) 0.48573(15) 0.0312(6) Uani 1 1 d . . . . .
H16A H 0.211845 1.128915 0.516641 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.136390 1.162193 0.459144 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.179891 1.025076 0.450403 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.37049(14) 0.7710(3) 0.56078(14) 0.0247(5) Uani 1 1 d . . . . .
H17A H 0.346185 0.828297 0.518966 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.413594 0.728548 0.550494 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.384982 0.828100 0.605008 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.28828(14) 0.5783(3) 0.50045(12) 0.0253(6) Uani 1 1 d . . . . .
H18A H 0.254202 0.507618 0.507980 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.328559 0.534803 0.485123 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.263229 0.642371 0.462222 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.54880(15) 0.3751(3) 0.59276(14) 0.0302(6) Uani 1 1 d . . . . .
H19A H 0.508896 0.341201 0.553004 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.593009 0.323224 0.593113 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.556911 0.472765 0.584930 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.57275(16) 0.2626(3) 0.71471(15) 0.0377(7) Uani 1 1 d . . . . .
H20A H 0.581287 0.301755 0.764219 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.619356 0.245791 0.702951 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.546283 0.175753 0.712735 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.12631(17) 0.8513(4) 0.81717(18) 0.0516(9) Uani 1 1 d . . . . .
H21A H 0.169199 0.810281 0.850351 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.100056 0.906548 0.845732 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.141456 0.910049 0.781308 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.07714(14) 0.7382(3) 0.77712(13) 0.0245(5) Uani 1 1 d . . . . .
H22 H 0.035296 0.783099 0.741896 0.029 Uiso 1 1 calc R . . . .
C23 C 0.0465(2) 0.6492(4) 0.82911(18) 0.0540(10) Uani 1 1 d . . . . .
H23A H 0.015602 0.577403 0.800915 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.017821 0.706487 0.854234 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.086520 0.606651 0.865577 0.081 Uiso 1 1 calc GR . . . .
C24 C -0.01949(14) 0.6379(3) 0.62343(14) 0.0309(6) Uani 1 1 d . . . . .
H24A H -0.041519 0.666383 0.663019 0.046 Uiso 1 1 calc GR . . . .
H24B H -0.055454 0.588538 0.585682 0.046 Uiso 1 1 calc GR . . . .
H24C H -0.002906 0.719330 0.601550 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.04539(13) 0.5433(3) 0.65483(13) 0.0231(5) Uani 1 1 d . . . . .
H25 H 0.027122 0.466399 0.680669 0.028 Uiso 1 1 calc R . . . .
C26 C 0.07254(15) 0.4790(3) 0.59231(14) 0.0307(6) Uani 1 1 d . . . . .
H26A H 0.084443 0.551863 0.561249 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.034628 0.419944 0.562692 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.115960 0.423957 0.612936 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.34301(18) 0.3008(4) 0.94839(14) 0.0445(8) Uani 1 1 d . . . . .
H27A H 0.320546 0.389228 0.954471 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.375748 0.273347 0.995232 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.305186 0.231022 0.932881 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.38630(14) 0.3148(3) 0.88961(12) 0.0262(6) Uani 1 1 d . . . . .
H28 H 0.414433 0.227986 0.889705 0.031 Uiso 1 1 calc R . . . .
C29 C 0.44016(15) 0.4321(3) 0.90938(15) 0.0368(7) Uani 1 1 d . . . . .
H29A H 0.467798 0.439880 0.871960 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.473463 0.414137 0.957383 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.413998 0.518135 0.911545 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.28395(18) 0.0529(3) 0.80892(19) 0.0469(8) Uani 1 1 d . . . . .
H30A H 0.312368 0.053240 0.860210 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.283230 -0.040115 0.788783 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.234221 0.082461 0.806604 0.070 Uiso 1 1 calc GR . . . .
C31 C 0.31805(16) 0.1507(3) 0.76433(15) 0.0311(6) Uani 1 1 d . . . . .
H31 H 0.369445 0.120299 0.770885 0.037 Uiso 1 1 calc R . . . .
C32 C 0.28171(18) 0.1419(3) 0.68140(16) 0.0435(8) Uani 1 1 d . . . . .
H32A H 0.231134 0.171992 0.672324 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.283261 0.046746 0.664747 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.307638 0.201320 0.654379 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3544(6) . ?
Ru1 Cl2 2.3524(6) . ?
Ru1 P1 2.3460(6) . ?
Ru1 P2 2.3528(6) . ?
Ru1 C13 1.904(2) . ?
P1 C1 1.808(2) . ?
P1 C22 1.846(3) . ?
P1 C25 1.870(2) . ?
P2 C11 1.809(2) . ?
P2 C28 1.866(2) . ?
P2 C31 1.863(3) . ?
N1 C3 1.377(3) . ?
N1 C15 1.456(3) . ?
N1 C16 1.456(3) . ?
N2 C9 1.377(3) . ?
N2 C19 1.438(3) . ?
N2 C20 1.442(3) . ?
C1 C2 1.373(3) . ?
C1 C14 1.416(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.405(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.519(3) . ?
C5 C14 1.415(3) . ?
C6 C7 1.528(3) . ?
C6 C17 1.543(3) . ?
C6 C18 1.548(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.406(3) . ?
C9 C10 1.408(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.480(3) . ?
C13 C14 1.469(3) . ?
C21 C22 1.517(4) . ?
C22 C23 1.525(4) . ?
C24 C25 1.536(3) . ?
C25 C26 1.530(4) . ?
C27 C28 1.539(4) . ?
C28 C29 1.518(4) . ?
C30 C31 1.516(4) . ?
C31 C32 1.541(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 144.64(2) . . ?
Cl2 Ru1 P2 91.59(2) . . ?
P1 Ru1 Cl1 89.92(2) . . ?
P1 Ru1 Cl2 93.53(2) . . ?
P1 Ru1 P2 167.46(2) . . ?
P2 Ru1 Cl1 92.51(2) . . ?
C13 Ru1 Cl1 120.72(6) . . ?
C13 Ru1 Cl2 94.63(6) . . ?
C13 Ru1 P1 83.44(7) . . ?
C13 Ru1 P2 84.74(7) . . ?
C1 P1 Ru1 100.57(8) . . ?
C1 P1 C22 109.22(11) . . ?
C1 P1 C25 100.92(11) . . ?
C22 P1 Ru1 125.45(8) . . ?
C22 P1 C25 103.76(12) . . ?
C25 P1 Ru1 114.25(8) . . ?
C11 P2 Ru1 99.56(8) . . ?
C11 P2 C28 107.66(11) . . ?
C11 P2 C31 98.59(12) . . ?
C28 P2 Ru1 124.02(9) . . ?
C31 P2 Ru1 122.57(9) . . ?
C31 P2 C28 100.75(12) . . ?
C3 N1 C15 119.0(2) . . ?
C3 N1 C16 120.0(2) . . ?
C15 N1 C16 116.0(2) . . ?
C9 N2 C19 120.0(2) . . ?
C9 N2 C20 119.9(2) . . ?
C19 N2 C20 118.5(2) . . ?
C2 C1 P1 125.37(19) . . ?
C2 C1 C14 122.6(2) . . ?
C14 C1 P1 111.49(16) . . ?
C1 C2 C3 120.5(2) . . ?
N1 C3 C2 121.4(2) . . ?
N1 C3 C4 121.5(2) . . ?
C4 C3 C2 117.1(2) . . ?
C5 C4 C3 122.9(2) . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 C14 119.5(2) . . ?
C14 C5 C6 121.85(19) . . ?
C5 C6 C7 112.49(18) . . ?
C5 C6 C17 109.94(19) . . ?
C5 C6 C18 107.44(19) . . ?
C7 C6 C17 110.31(19) . . ?
C7 C6 C18 107.16(18) . . ?
C17 C6 C18 109.39(19) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 119.2(2) . . ?
C12 C7 C6 122.3(2) . . ?
C7 C8 C9 123.2(2) . . ?
N2 C9 C8 121.4(2) . . ?
N2 C9 C10 121.5(2) . . ?
C8 C9 C10 117.1(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 P2 123.39(17) . . ?
C10 C11 C12 122.3(2) . . ?
C12 C11 P2 113.75(17) . . ?
C7 C12 C11 118.0(2) . . ?
C7 C12 C13 122.95(19) . . ?
C11 C12 C13 119.0(2) . . ?
C12 C13 Ru1 122.02(15) . . ?
C14 C13 Ru1 122.69(16) . . ?
C14 C13 C12 114.99(19) . . ?
C1 C14 C13 119.4(2) . . ?
C5 C14 C1 117.2(2) . . ?
C5 C14 C13 123.4(2) . . ?
C21 C22 P1 112.95(19) . . ?
C21 C22 C23 112.4(3) . . ?
C23 C22 P1 108.36(19) . . ?
C24 C25 P1 115.26(17) . . ?
C26 C25 P1 110.22(17) . . ?
C26 C25 C24 110.1(2) . . ?
C27 C28 P2 108.88(18) . . ?
C29 C28 P2 114.31(18) . . ?
C29 C28 C27 109.9(2) . . ?
C30 C31 P2 113.1(2) . . ?
C30 C31 C32 112.2(2) . . ?
C32 C31 P2 111.07(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld66
_database_code_depnum_ccdc_archive 'CCDC 2309267'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H62 Cl N2 P2 Ru'
_chemical_formula_weight         745.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3244(6)
_cell_length_b                   10.9613(5)
_cell_length_c                   31.7604(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.1820(10)
_cell_angle_gamma                90
_cell_volume                     3902.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45893
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         28.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9559
_reflns_number_gt                7033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+5.4034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9559
_refine_ls_number_parameters     517
_refine_ls_number_restraints     637
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.62592(2) 0.44670(2) 0.35850(2) 0.03386(9) Uani 1 1 d . . . . .
Cl1 Cl 0.80291(10) 0.39169(12) 0.32783(5) 0.0848(4) Uani 1 1 d . . . . .
P1 P 0.54078(8) 0.56292(8) 0.30193(3) 0.0376(2) Uani 1 1 d . . . . .
P2 P 0.67207(6) 0.33438(7) 0.41955(3) 0.03003(17) Uani 1 1 d . . . . .
N1 N 0.0820(3) 0.5882(3) 0.24555(11) 0.0607(9) Uani 1 1 d . . . . .
N2 N 0.3616(2) 0.1269(2) 0.50641(8) 0.0321(5) Uani 1 1 d . . . . .
C1 C 0.3831(3) 0.5306(3) 0.30144(10) 0.0335(6) Uani 1 1 d . . . . .
C2 C 0.2928(3) 0.5737(3) 0.27172(11) 0.0421(8) Uani 1 1 d . . . . .
H2 H 0.311023 0.624264 0.249234 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1733(3) 0.5433(3) 0.27440(11) 0.0431(8) Uani 1 1 d . . . . .
C4 C 0.1505(3) 0.4687(3) 0.30836(10) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.070300 0.447911 0.310809 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2418(2) 0.4245(3) 0.33852(9) 0.0276(6) Uani 1 1 d . . . . .
C6 C 0.2065(2) 0.3475(3) 0.37469(9) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.3146(2) 0.3031(2) 0.40519(9) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.2939(2) 0.2336(2) 0.44000(9) 0.0262(6) Uani 1 1 d . . . . .
H8 H 0.213986 0.212785 0.442825 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3855(2) 0.1928(3) 0.47105(9) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.5030(2) 0.2215(3) 0.46506(9) 0.0287(6) Uani 1 1 d . . . . .
H10 H 0.568027 0.193661 0.484979 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5246(2) 0.2897(3) 0.43054(9) 0.0266(6) Uani 1 1 d . . . . .
C12 C 0.4322(2) 0.3333(2) 0.39991(9) 0.0231(5) Uani 1 1 d . . . . .
C13 C 0.4639(2) 0.4104(2) 0.36507(9) 0.0244(5) Uani 1 1 d . . . . .
C14 C 0.3616(2) 0.4542(2) 0.33542(9) 0.0271(6) Uani 1 1 d . . . . .
C15 C 0.6004(8) 0.5063(8) 0.2541(3) 0.039(2) Uani 0.448(9) 1 d D U P A 2
H15 H 0.689387 0.512191 0.259702 0.047 Uiso 0.448(9) 1 calc R U P A 2
C15A C 0.5426(7) 0.5406(7) 0.2425(2) 0.0449(18) Uani 0.552(9) 1 d D U P A 1
H15A H 0.476045 0.588622 0.226308 0.054 Uiso 0.552(9) 1 calc R U P A 1
C16 C 0.5672(10) 0.3718(8) 0.2479(3) 0.048(2) Uani 0.448(9) 1 d D U P A 2
H16A H 0.606872 0.324323 0.271991 0.072 Uiso 0.448(9) 1 calc R U P A 2
H16B H 0.592817 0.342164 0.221514 0.072 Uiso 0.448(9) 1 calc R U P A 2
H16C H 0.480553 0.362506 0.246146 0.072 Uiso 0.448(9) 1 calc R U P A 2
C16A C 0.5234(9) 0.4056(10) 0.2324(3) 0.070(3) Uani 0.552(9) 1 d D U P A 1
H16D H 0.577987 0.356993 0.252470 0.106 Uiso 0.552(9) 1 calc R U P A 1
H16E H 0.538940 0.389596 0.203346 0.106 Uiso 0.552(9) 1 calc R U P A 1
H16F H 0.440828 0.383438 0.234911 0.106 Uiso 0.552(9) 1 calc R U P A 1
C17 C 0.5579(8) 0.5794(9) 0.2153(3) 0.052(3) Uani 0.448(9) 1 d . . P A 2
H17A H 0.471539 0.568936 0.207706 0.078 Uiso 0.448(9) 1 calc R U P A 2
H17B H 0.598217 0.551361 0.191700 0.078 Uiso 0.448(9) 1 calc R U P A 2
H17C H 0.576048 0.665745 0.220895 0.078 Uiso 0.448(9) 1 calc R U P A 2
C17A C 0.6615(6) 0.5862(9) 0.2309(3) 0.074(3) Uani 0.552(9) 1 d . . P A 1
H17D H 0.667545 0.674555 0.235457 0.111 Uiso 0.552(9) 1 calc R U P A 1
H17E H 0.665851 0.567805 0.201002 0.111 Uiso 0.552(9) 1 calc R U P A 1
H17F H 0.727337 0.545480 0.248940 0.111 Uiso 0.552(9) 1 calc R U P A 1
C18 C 0.5544(3) 0.7307(3) 0.30473(12) 0.0480(8) Uani 1 1 d D U . . .
H18 H 0.502981 0.768364 0.279913 0.058 Uiso 0.39(4) 1 calc R U P B 1
H18A H 0.531916 0.764207 0.275398 0.058 Uiso 0.61(4) 1 calc R U P B 2
C19 C 0.6841(11) 0.766(2) 0.3202(9) 0.088(6) Uani 0.61(4) 1 d D U P B 2
H19A H 0.707294 0.735142 0.349165 0.132 Uiso 0.61(4) 1 calc R U P B 2
H19B H 0.692195 0.854566 0.319907 0.132 Uiso 0.61(4) 1 calc R U P B 2
H19C H 0.735802 0.729344 0.301279 0.132 Uiso 0.61(4) 1 calc R U P B 2
C19A C 0.6872(13) 0.764(3) 0.3033(10) 0.062(5) Uani 0.39(4) 1 d D U P B 1
H19D H 0.737843 0.721139 0.326239 0.093 Uiso 0.39(4) 1 calc R U P B 1
H19E H 0.698020 0.852158 0.306992 0.093 Uiso 0.39(4) 1 calc R U P B 1
H19F H 0.709343 0.739370 0.275822 0.093 Uiso 0.39(4) 1 calc R U P B 1
C20 C 0.4712(17) 0.7872(15) 0.3336(6) 0.069(4) Uani 0.61(4) 1 d D U P B 2
H20A H 0.388721 0.784357 0.319250 0.104 Uiso 0.61(4) 1 calc R U P B 2
H20B H 0.494325 0.872167 0.339820 0.104 Uiso 0.61(4) 1 calc R U P B 2
H20C H 0.477420 0.741032 0.360294 0.104 Uiso 0.61(4) 1 calc R U P B 2
C20A C 0.517(3) 0.777(2) 0.3458(7) 0.071(6) Uani 0.39(4) 1 d D U P B 1
H20D H 0.434375 0.752948 0.347170 0.106 Uiso 0.39(4) 1 calc R U P B 1
H20E H 0.523401 0.866194 0.346774 0.106 Uiso 0.39(4) 1 calc R U P B 1
H20F H 0.569319 0.741959 0.370029 0.106 Uiso 0.39(4) 1 calc R U P B 1
C21 C 0.1085(4) 0.6513(5) 0.20763(14) 0.0726(14) Uani 1 1 d . . . . .
H21A H 0.157173 0.723523 0.216011 0.109 Uiso 1 1 calc R U . . .
H21B H 0.033772 0.676309 0.190342 0.109 Uiso 1 1 calc R U . . .
H21C H 0.152314 0.596417 0.191033 0.109 Uiso 1 1 calc R U . . .
C22 C -0.0396(3) 0.5583(4) 0.24915(13) 0.0561(10) Uani 1 1 d . . . . .
H22A H -0.050538 0.469746 0.247020 0.084 Uiso 1 1 calc R U . . .
H22B H -0.092777 0.598283 0.226201 0.084 Uiso 1 1 calc R U . . .
H22C H -0.058566 0.586591 0.276691 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1289(3) 0.4268(3) 0.40013(10) 0.0387(7) Uani 1 1 d . . . . .
H23A H 0.105330 0.378859 0.423607 0.058 Uiso 1 1 calc R U . . .
H23B H 0.057476 0.453735 0.381356 0.058 Uiso 1 1 calc R U . . .
H23C H 0.174768 0.498216 0.411591 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1335(2) 0.2366(3) 0.35628(10) 0.0362(7) Uani 1 1 d . . . . .
H24A H 0.180556 0.188908 0.338539 0.054 Uiso 1 1 calc R U . . .
H24B H 0.059949 0.264698 0.338970 0.054 Uiso 1 1 calc R U . . .
H24C H 0.113461 0.185614 0.379597 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2424(3) 0.1356(3) 0.51825(11) 0.0418(8) Uani 1 1 d . . . . .
H25A H 0.222434 0.221574 0.521973 0.063 Uiso 1 1 calc R U . . .
H25B H 0.239935 0.091602 0.544967 0.063 Uiso 1 1 calc R U . . .
H25C H 0.184628 0.099600 0.495789 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4569(3) 0.1142(3) 0.54192(11) 0.0434(8) Uani 1 1 d . . . . .
H26A H 0.524217 0.070989 0.532499 0.065 Uiso 1 1 calc R U . . .
H26B H 0.427800 0.067845 0.564752 0.065 Uiso 1 1 calc R U . . .
H26C H 0.482933 0.195247 0.552484 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6542(3) 0.4930(4) 0.48752(15) 0.0598(11) Uani 1 1 d . . . . .
H27A H 0.615865 0.548813 0.465624 0.090 Uiso 1 1 calc R U . . .
H27B H 0.696303 0.540232 0.511230 0.090 Uiso 1 1 calc R U . . .
H27C H 0.593412 0.441820 0.497840 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7434(3) 0.4119(3) 0.46853(12) 0.0435(8) Uani 1 1 d . . . . .
H28 H 0.775106 0.348871 0.489961 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8471(3) 0.4918(4) 0.45831(16) 0.0707(14) Uani 1 1 d . . . . .
H29A H 0.904891 0.441068 0.446080 0.106 Uiso 1 1 calc R U . . .
H29B H 0.886312 0.530279 0.484481 0.106 Uiso 1 1 calc R U . . .
H29C H 0.816389 0.555117 0.437847 0.106 Uiso 1 1 calc R U . . .
C30 C 0.6928(3) 0.1096(3) 0.38263(11) 0.0447(8) Uani 1 1 d . . . . .
H30A H 0.606273 0.104244 0.382333 0.067 Uiso 1 1 calc R U . . .
H30B H 0.727158 0.027424 0.384490 0.067 Uiso 1 1 calc R U . . .
H30C H 0.709616 0.149096 0.356447 0.067 Uiso 1 1 calc R U . . .
C31 C 0.7472(2) 0.1839(3) 0.42066(11) 0.0357(7) Uani 1 1 d . . . . .
H31 H 0.731746 0.140116 0.446950 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8823(3) 0.1948(4) 0.42197(15) 0.0561(10) Uani 1 1 d . . . . .
H32A H 0.899683 0.242218 0.397424 0.084 Uiso 1 1 calc R U . . .
H32B H 0.917140 0.113178 0.421060 0.084 Uiso 1 1 calc R U . . .
H32C H 0.916628 0.236012 0.448269 0.084 Uiso 1 1 calc R U . . .
C1S C 0.0216(10) 0.764(2) 0.3778(5) 0.101(7) Uani 0.409(9) 1 d D . P C 2
H1SA H -0.018862 0.840178 0.367112 0.121 Uiso 0.409(9) 1 calc R U P C 2
H1SB H -0.021136 0.694056 0.362873 0.121 Uiso 0.409(9) 1 calc R U P C 2
C2S C 0.1510(10) 0.7652(12) 0.3700(3) 0.049(3) Uani 0.409(9) 1 d D U P C 2
H2SA H 0.171079 0.686412 0.357555 0.058 Uiso 0.409(9) 1 calc R U P C 2
H2SB H 0.163068 0.830939 0.349696 0.058 Uiso 0.409(9) 1 calc R U P C 2
C3S C 0.2300(8) 0.7858(14) 0.4110(4) 0.082(5) Uani 0.409(9) 1 d D . P C 2
H3SA H 0.230733 0.711181 0.428634 0.098 Uiso 0.409(9) 1 calc R U P C 2
H3SB H 0.312423 0.800069 0.405154 0.098 Uiso 0.409(9) 1 calc R U P C 2
C4S C 0.1926(16) 0.890(2) 0.4355(7) 0.098(9) Uani 0.409(9) 1 d D . P C 2
H4SA H 0.187606 0.965259 0.417824 0.117 Uiso 0.409(9) 1 calc R U P C 2
H4SB H 0.251544 0.904502 0.461158 0.117 Uiso 0.409(9) 1 calc R U P C 2
C5S C 0.0734(13) 0.8621(13) 0.4480(5) 0.070(4) Uani 0.409(9) 1 d D . P C 2
H5SA H 0.081828 0.845969 0.478930 0.084 Uiso 0.409(9) 1 calc R U P C 2
H5SB H 0.019359 0.932778 0.441589 0.084 Uiso 0.409(9) 1 calc R U P C 2
C6S C 0.0220(10) 0.7530(9) 0.4240(5) 0.080(4) Uani 0.409(9) 1 d D . P C 2
H6SA H 0.068844 0.680020 0.434483 0.096 Uiso 0.409(9) 1 calc R U P C 2
H6SB H -0.060821 0.740754 0.429764 0.096 Uiso 0.409(9) 1 calc R U P C 2
C1T C -0.0213(8) 0.8266(13) 0.4015(3) 0.104(4) Uani 0.591(9) 1 d D . P C 1
H1TA H -0.093520 0.784723 0.408426 0.125 Uiso 0.591(9) 1 calc R U P C 1
H1TB H -0.045801 0.905880 0.388065 0.125 Uiso 0.591(9) 1 calc R U P C 1
C2T C 0.0367(11) 0.7511(12) 0.3717(3) 0.092(4) Uani 0.591(9) 1 d D U P C 1
H2TA H 0.053128 0.669016 0.384208 0.110 Uiso 0.591(9) 1 calc R U P C 1
H2TB H -0.018552 0.741367 0.344850 0.110 Uiso 0.591(9) 1 calc R U P C 1
C3T C 0.1489(12) 0.8050(18) 0.3624(4) 0.144(7) Uani 0.591(9) 1 d D . P C 1
H3TA H 0.202844 0.736918 0.357544 0.172 Uiso 0.591(9) 1 calc R U P C 1
H3TB H 0.130891 0.849627 0.335135 0.172 Uiso 0.591(9) 1 calc R U P C 1
C4T C 0.2145(9) 0.8864(9) 0.3927(4) 0.105(4) Uani 0.591(9) 1 d D . P C 1
H4TA H 0.198587 0.971389 0.382894 0.126 Uiso 0.591(9) 1 calc R U P C 1
H4TB H 0.300875 0.870929 0.393216 0.126 Uiso 0.591(9) 1 calc R U P C 1
C5T C 0.1854(12) 0.8747(18) 0.4362(5) 0.108(6) Uani 0.591(9) 1 d D . P C 1
H5TA H 0.236752 0.809856 0.450727 0.129 Uiso 0.591(9) 1 calc R U P C 1
H5TB H 0.207904 0.952028 0.451347 0.129 Uiso 0.591(9) 1 calc R U P C 1
C6T C 0.0642(12) 0.848(2) 0.4414(4) 0.127(7) Uani 0.591(9) 1 d D . P C 1
H6TA H 0.033475 0.915859 0.457131 0.153 Uiso 0.591(9) 1 calc R U P C 1
H6TB H 0.064391 0.773839 0.459407 0.153 Uiso 0.591(9) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C13 1.917(3) . ?
Ru1 P2 2.2935(9) . ?
Ru1 P1 2.2994(10) . ?
Ru1 Cl1 2.4261(9) . ?
P1 C1 1.819(3) . ?
P1 C18 1.847(3) . ?
P1 C15 1.854(7) . ?
P1 C15A 1.906(6) . ?
P2 C11 1.821(3) . ?
P2 C28 1.854(4) . ?
P2 C31 1.854(3) . ?
N1 C3 1.372(4) . ?
N1 C22 1.436(5) . ?
N1 C21 1.456(5) . ?
N2 C9 1.394(4) . ?
N2 C26 1.452(4) . ?
N2 C25 1.455(4) . ?
C1 C2 1.373(5) . ?
C1 C14 1.414(4) . ?
C2 C3 1.407(5) . ?
C3 C4 1.406(4) . ?
C4 C5 1.393(4) . ?
C5 C14 1.413(4) . ?
C5 C6 1.524(4) . ?
C6 C7 1.528(4) . ?
C6 C24 1.538(4) . ?
C6 C23 1.544(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.405(3) . ?
C8 C9 1.399(4) . ?
C9 C10 1.407(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.407(4) . ?
C12 C13 1.477(4) . ?
C13 C14 1.466(4) . ?
C15 C17 1.493(13) . ?
C15 C16 1.527(11) . ?
C15A C16A 1.523(11) . ?
C15A C17A 1.530(10) . ?
C18 C20A 1.515(12) . ?
C18 C19 1.529(10) . ?
C18 C20 1.536(9) . ?
C18 C19A 1.554(12) . ?
C27 C28 1.532(5) . ?
C28 C29 1.537(5) . ?
C30 C31 1.513(5) . ?
C31 C32 1.529(4) . ?
C1S C6S 1.473(13) . ?
C1S C2S 1.520(11) . ?
C2S C3S 1.489(11) . ?
C3S C4S 1.481(14) . ?
C4S C5S 1.493(12) . ?
C5S C6S 1.491(12) . ?
C1T C2T 1.479(11) . ?
C1T C6T 1.498(11) . ?
C2T C3T 1.469(11) . ?
C3T C4T 1.439(11) . ?
C4T C5T 1.472(12) . ?
C5T C6T 1.437(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Ru1 P2 84.44(9) . . ?
C13 Ru1 P1 84.19(9) . . ?
P2 Ru1 P1 167.89(3) . . ?
C13 Ru1 Cl1 148.21(9) . . ?
P2 Ru1 Cl1 95.98(3) . . ?
P1 Ru1 Cl1 95.88(4) . . ?
C1 P1 C18 105.65(15) . . ?
C1 P1 C15 113.5(3) . . ?
C18 P1 C15 109.6(3) . . ?
C1 P1 C15A 96.6(3) . . ?
C18 P1 C15A 99.4(3) . . ?
C1 P1 Ru1 101.58(10) . . ?
C18 P1 Ru1 119.42(13) . . ?
C15 P1 Ru1 107.0(3) . . ?
C15A P1 Ru1 129.8(3) . . ?
C11 P2 C28 105.32(14) . . ?
C11 P2 C31 100.84(13) . . ?
C28 P2 C31 104.35(16) . . ?
C11 P2 Ru1 101.63(10) . . ?
C28 P2 Ru1 118.89(13) . . ?
C31 P2 Ru1 122.85(11) . . ?
C3 N1 C22 120.4(3) . . ?
C3 N1 C21 119.9(3) . . ?
C22 N1 C21 119.1(3) . . ?
C9 N2 C26 117.9(2) . . ?
C9 N2 C25 117.9(2) . . ?
C26 N2 C25 114.8(3) . . ?
C2 C1 C14 122.4(3) . . ?
C2 C1 P1 125.0(2) . . ?
C14 C1 P1 112.6(2) . . ?
C1 C2 C3 120.4(3) . . ?
N1 C3 C4 121.1(3) . . ?
N1 C3 C2 121.0(3) . . ?
C4 C3 C2 117.9(3) . . ?
C5 C4 C3 122.0(3) . . ?
C4 C5 C14 119.9(3) . . ?
C4 C5 C6 117.6(2) . . ?
C14 C5 C6 122.5(2) . . ?
C5 C6 C7 112.5(2) . . ?
C5 C6 C24 109.6(2) . . ?
C7 C6 C24 109.2(2) . . ?
C5 C6 C23 108.2(2) . . ?
C7 C6 C23 108.2(2) . . ?
C24 C6 C23 109.2(2) . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C6 117.9(2) . . ?
C12 C7 C6 122.4(2) . . ?
C7 C8 C9 123.0(2) . . ?
N2 C9 C8 121.6(2) . . ?
N2 C9 C10 121.4(3) . . ?
C8 C9 C10 117.0(3) . . ?
C11 C10 C9 120.5(3) . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 P2 124.7(2) . . ?
C12 C11 P2 112.8(2) . . ?
C7 C12 C11 117.5(2) . . ?
C7 C12 C13 124.0(2) . . ?
C11 C12 C13 118.5(2) . . ?
C14 C13 C12 114.5(2) . . ?
C14 C13 Ru1 122.91(19) . . ?
C12 C13 Ru1 122.6(2) . . ?
C5 C14 C1 117.4(3) . . ?
C5 C14 C13 124.0(2) . . ?
C1 C14 C13 118.6(3) . . ?
C17 C15 C16 111.5(8) . . ?
C17 C15 P1 112.6(6) . . ?
C16 C15 P1 108.6(6) . . ?
C16A C15A C17A 111.8(7) . . ?
C16A C15A P1 108.2(5) . . ?
C17A C15A P1 109.3(5) . . ?
C19 C18 C20 110.5(11) . . ?
C20A C18 C19A 109.6(14) . . ?
C20A C18 P1 110.1(11) . . ?
C19 C18 P1 109.5(10) . . ?
C20 C18 P1 112.1(7) . . ?
C19A C18 P1 107.8(15) . . ?
C27 C28 C29 108.6(3) . . ?
C27 C28 P2 111.3(2) . . ?
C29 C28 P2 109.8(3) . . ?
C30 C31 C32 110.9(3) . . ?
C30 C31 P2 109.3(2) . . ?
C32 C31 P2 112.7(2) . . ?
C6S C1S C2S 107.2(9) . . ?
C3S C2S C1S 109.4(7) . . ?
C4S C3S C2S 113.3(11) . . ?
C3S C4S C5S 108.4(10) . . ?
C6S C5S C4S 109.5(8) . . ?
C1S C6S C5S 112.9(10) . . ?
C2T C1T C6T 109.5(9) . . ?
C3T C2T C1T 112.3(9) . . ?
C4T C3T C2T 119.6(8) . . ?
C3T C4T C5T 114.2(8) . . ?
C6T C5T C4T 118.1(9) . . ?
C5T C6T C1T 116.5(9) . . ?

_refine_diff_density_max         1.169
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld111_sq
_database_code_depnum_ccdc_archive 'CCDC 2309270'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H52 N2 O2 P2 Ru'
_chemical_formula_sum            'C33 H52 N2 O2 P2 Ru'
_chemical_formula_weight         671.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5021(2)
_cell_length_b                   30.8326(7)
_cell_length_c                   33.7646(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.4600(10)
_cell_angle_gamma                90
_cell_volume                     11952.4(4)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6004
_cell_measurement_temperature    173
_cell_measurement_theta_max      66.819
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  0.584212
_exptl_absorpt_correction_T_min  0.362922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 67139 reflections, Rint = 0.0909
 (16800 with I > 3sig(I), Rint = 0.0640)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20046
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.083
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'copper microfocus'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14662
_reflns_number_total             20046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         20046
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0994
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+97.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Ru(H) groups
2. Restrained distances
 C93-C94 \\sim C93A-C94 \\sim C95-C94 \\sim C94-C95A
 with sigma of 0.02
 C95A-C93A \\sim C93-C95
 with sigma of 0.04
 P6-C93A \\sim P6-C93 \\sim P6-C95 \\sim P6-C95A
 with sigma of 0.04
 N2-C26 \\sim N2A-C26A \\sim N2-C25 \\sim N2A-C25A
 with sigma of 0.02
 N5-C87 \\sim N5-C88 \\sim N5-C87A \\sim N5-C88A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9
 with sigma of 0.02
 C69-N5 \\sim C69-N5A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C87-C88 \\sim C87A-C88A
 with sigma of 0.04
 C9-C25 \\sim C9-C26 \\sim C9-C25A \\sim C9-C26A
 with sigma of 0.04
 C69-C87 \\sim C69-C88 \\sim C69-C87A \\sim C69-C88A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C93 \\sim C93A \\sim C95 \\sim C95A: within 3A with sigma of 0.02 and sigma for
terminal atoms of 0.04
N2 \\sim C25 \\sim N2A \\sim C25A \\sim C26A \\sim C26: within 3A with sigma of
0.02 and sigma for terminal atoms of 0.04
C88A \\sim C88 \\sim N5 \\sim N5A \\sim C87A \\sim C87: within 3A with sigma of
0.02 and sigma for terminal atoms of 0.04
O2 \\sim C33 \\sim O1: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.001
O5 \\sim O6 \\sim C99: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O4 \\sim O3 \\sim C66: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C88A) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C87A) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C99) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(H94A)=Sof(C95A)=Sof(H95D)=
 Sof(H95E)=Sof(H95F)=1-FVAR(1)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(H94)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(H95C)=FVAR(1)
 Sof(N2A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(N2)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(2)
 Sof(N5A)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(C87A)=Sof(H87D)=
 Sof(H87E)=Sof(H87F)=1-FVAR(3)
 Sof(N5)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31), C49(H49), C52(H52), C61(H61),
 C64(H64), C82(H82), C85(H85), C94(H94), C94(H94A), C97(H97)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10), C33(H33), C35(H35), C37(H37), C41(H41),
 C43(H43), C66(H66), C68(H68), C70(H70), C74(H74), C76(H76), C99(H99)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C93A(H93D,H93E,H93F),
 C95(H95A,H95B,H95C), C95A(H95D,H95E,H95F), C96(H96A,H96B,H96C), C98(H98A,H98B,
 H98C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C88A(H88D,H88E,H88F),
 C87A(H87D,H87E,H87F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.03506(6) 0.33714(2) 0.83839(2) 0.03849(19) Uani 1 1 d . . . . .
H1RU H 0.039(9) 0.329(4) 0.880(3) 0.058 Uiso 1 1 d R . . . .
P1 P 0.0986(2) 0.27166(8) 0.81605(8) 0.0401(5) Uani 1 1 d . . . . .
P2 P 0.0143(2) 0.40303(8) 0.86879(8) 0.0406(5) Uani 1 1 d . . . . .
O2 O -0.0822(7) 0.3530(3) 0.7840(3) 0.0683(17) Uani 1 1 d . U . . .
O1 O -0.1655(7) 0.3227(3) 0.8324(3) 0.0676(17) Uani 1 1 d . U . . .
N1 N 0.5355(8) 0.2306(3) 0.7936(3) 0.053(2) Uani 1 1 d . . . . .
N2 N 0.3414(13) 0.5242(4) 0.8816(7) 0.069(4) Uani 0.73(3) 1 d D U P A 1
C1 C 0.2526(8) 0.2809(3) 0.8137(3) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.3345(8) 0.2506(3) 0.8035(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.309688 0.222012 0.796847 0.049 Uiso 1 1 calc R . . . .
C3 C 0.4540(8) 0.2610(3) 0.8029(3) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.4850(8) 0.3041(3) 0.8128(3) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.564523 0.312283 0.812491 0.050 Uiso 1 1 calc R . . . .
C5 C 0.4048(8) 0.3349(3) 0.8229(2) 0.0358(19) Uani 1 1 d . . . . .
C6 C 0.4495(8) 0.3807(3) 0.8345(3) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.3548(8) 0.4100(3) 0.8477(3) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.3853(9) 0.4526(4) 0.8578(4) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.462840 0.462025 0.854713 0.067 Uiso 1 1 calc R . . . .
C9 C 0.3057(9) 0.4818(3) 0.8724(4) 0.053(3) Uani 1 1 d D . . . .
C10 C 0.1905(10) 0.4681(4) 0.8757(3) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.134169 0.487543 0.884923 0.064 Uiso 1 1 calc R . . . .
C11 C 0.1592(8) 0.4259(3) 0.8653(3) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.2377(8) 0.3967(3) 0.8502(3) 0.041(2) Uani 1 1 d . . . . .
C13 C 0.1936(8) 0.3532(3) 0.8380(3) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.2865(8) 0.3233(3) 0.8251(3) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.1661(11) 0.2285(5) 0.8857(4) 0.081(4) Uani 1 1 d . . . . .
H15A H 0.246502 0.231608 0.878072 0.121 Uiso 1 1 calc GR . . . .
H15B H 0.159855 0.202589 0.902294 0.121 Uiso 1 1 calc GR . . . .
H15C H 0.144012 0.254136 0.900636 0.121 Uiso 1 1 calc GR . . . .
C16 C 0.0860(8) 0.2240(3) 0.8490(3) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.109173 0.197502 0.834295 0.057 Uiso 1 1 calc R . . . .
C17 C -0.0424(11) 0.2188(5) 0.8594(4) 0.076(4) Uani 1 1 d . . . . .
H17A H -0.069815 0.246031 0.870549 0.115 Uiso 1 1 calc GR . . . .
H17B H -0.048218 0.195490 0.878900 0.115 Uiso 1 1 calc GR . . . .
H17C H -0.090386 0.211632 0.835329 0.115 Uiso 1 1 calc GR . . . .
C18 C 0.0854(16) 0.2838(5) 0.7351(4) 0.093(5) Uani 1 1 d . . . . .
H18A H 0.063173 0.313215 0.742756 0.140 Uiso 1 1 calc GR . . . .
H18B H 0.047739 0.276732 0.709137 0.140 Uiso 1 1 calc GR . . . .
H18C H 0.170143 0.282281 0.733753 0.140 Uiso 1 1 calc GR . . . .
C19 C 0.0464(13) 0.2513(4) 0.7661(4) 0.071(4) Uani 1 1 d . . . . .
H19 H -0.040447 0.253717 0.765358 0.085 Uiso 1 1 calc R . . . .
C20 C 0.0717(16) 0.2032(7) 0.7569(6) 0.126(8) Uani 1 1 d . . . . .
H20A H 0.152908 0.200157 0.750135 0.189 Uiso 1 1 calc GR . . . .
H20B H 0.019936 0.193579 0.734519 0.189 Uiso 1 1 calc GR . . . .
H20C H 0.058214 0.185453 0.780272 0.189 Uiso 1 1 calc GR . . . .
C21 C 0.4990(10) 0.1878(4) 0.7791(4) 0.067(3) Uani 1 1 d . . . . .
H21A H 0.453582 0.173415 0.798922 0.101 Uiso 1 1 calc GR . . . .
H21B H 0.567975 0.170299 0.774342 0.101 Uiso 1 1 calc GR . . . .
H21C H 0.451077 0.190889 0.754249 0.101 Uiso 1 1 calc GR . . . .
C22 C 0.6565(10) 0.2412(4) 0.7945(4) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.668193 0.265921 0.776920 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.700427 0.216190 0.785584 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.683937 0.248822 0.821674 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.5451(9) 0.3754(4) 0.8691(3) 0.053(3) Uani 1 1 d . . . . .
H23A H 0.511177 0.361270 0.891734 0.080 Uiso 1 1 calc GR . . . .
H23B H 0.575112 0.403998 0.877192 0.080 Uiso 1 1 calc GR . . . .
H23C H 0.608893 0.357555 0.860114 0.080 Uiso 1 1 calc GR . . . .
C24 C 0.5026(9) 0.4003(3) 0.7981(4) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.562163 0.380612 0.788818 0.080 Uiso 1 1 calc GR . . . .
H24B H 0.538118 0.428323 0.805100 0.080 Uiso 1 1 calc GR . . . .
H24C H 0.441377 0.404375 0.776917 0.080 Uiso 1 1 calc GR . . . .
C25 C 0.4581(14) 0.5309(6) 0.9003(7) 0.075(6) Uani 0.73(3) 1 d D U P A 1
H25A H 0.462120 0.518489 0.927045 0.113 Uiso 0.73(3) 1 calc GR . P A 1
H25B H 0.474621 0.562098 0.901952 0.113 Uiso 0.73(3) 1 calc GR . P A 1
H25C H 0.515732 0.516767 0.884425 0.113 Uiso 0.73(3) 1 calc GR . P A 1
C26 C 0.2490(18) 0.5546(6) 0.8909(8) 0.075(6) Uani 0.73(3) 1 d D U P A 1
H26A H 0.194417 0.558026 0.867715 0.112 Uiso 0.73(3) 1 calc GR . P A 1
H26B H 0.283474 0.582822 0.898125 0.112 Uiso 0.73(3) 1 calc GR . P A 1
H26C H 0.207346 0.543364 0.913234 0.112 Uiso 0.73(3) 1 calc GR . P A 1
C27 C 0.1003(14) 0.3889(6) 0.9467(4) 0.089(5) Uani 1 1 d . . . . .
H27A H 0.125019 0.360095 0.938160 0.134 Uiso 1 1 calc GR . . . .
H27B H 0.084923 0.387973 0.974919 0.134 Uiso 1 1 calc GR . . . .
H27C H 0.162024 0.409982 0.942516 0.134 Uiso 1 1 calc GR . . . .
C28 C -0.0100(11) 0.4021(4) 0.9226(3) 0.060(3) Uani 1 1 d . . . . .
H28 H -0.032521 0.431907 0.930968 0.072 Uiso 1 1 calc R . . . .
C29 C -0.1114(12) 0.3702(5) 0.9311(4) 0.079(4) Uani 1 1 d . . . . .
H29A H -0.178435 0.376053 0.912619 0.119 Uiso 1 1 calc GR . . . .
H29B H -0.133903 0.374299 0.958419 0.119 Uiso 1 1 calc GR . . . .
H29C H -0.085255 0.340246 0.927703 0.119 Uiso 1 1 calc GR . . . .
C30 C -0.0566(9) 0.4580(4) 0.8072(3) 0.051(3) Uani 1 1 d . . . . .
H30A H -0.098649 0.436848 0.790032 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.027074 0.455875 0.803434 0.076 Uiso 1 1 calc GR . . . .
H30C H -0.083806 0.487311 0.800213 0.076 Uiso 1 1 calc GR . . . .
C31 C -0.0789(8) 0.4487(3) 0.8505(3) 0.048(2) Uani 1 1 d . . . . .
H31 H -0.057141 0.474993 0.866515 0.058 Uiso 1 1 calc R . . . .
C32 C -0.2080(10) 0.4398(4) 0.8542(4) 0.059(3) Uani 1 1 d . . . . .
H32A H -0.226569 0.410408 0.844735 0.088 Uiso 1 1 calc GR . . . .
H32B H -0.254100 0.460872 0.838223 0.088 Uiso 1 1 calc GR . . . .
H32C H -0.226390 0.442390 0.882069 0.088 Uiso 1 1 calc GR . . . .
C33 C -0.1605(8) 0.3368(3) 0.7980(3) 0.0457(17) Uani 1 1 d . U . . .
H33 H -0.229435 0.333927 0.781219 0.055 Uiso 1 1 calc R . . . .
Ru2 Ru 0.49777(5) 0.31485(2) 0.57853(2) 0.03396(17) Uani 1 1 d . . . . .
H2RU H 0.515(9) 0.369(3) 0.559(3) 0.051 Uiso 1 1 d R . . . .
P3 P 0.4776(2) 0.28971(9) 0.51481(8) 0.0449(6) Uani 1 1 d . . . . .
P4 P 0.47956(19) 0.35177(8) 0.63635(7) 0.0367(5) Uani 1 1 d . . . . .
O3 O 0.6980(6) 0.3068(3) 0.5860(2) 0.0533(18) Uani 1 1 d . U . . .
O4 O 0.5877(6) 0.2550(2) 0.6054(2) 0.0524(17) Uani 1 1 d . U . . .
N3 N 0.0816(10) 0.2505(4) 0.4367(4) 0.085(4) Uani 1 1 d . . . . .
N4 N 0.0869(8) 0.3913(4) 0.6988(3) 0.062(3) Uani 1 1 d . . . . .
C34 C 0.3194(9) 0.2863(4) 0.5074(3) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.2643(9) 0.2706(4) 0.4729(3) 0.057(3) Uani 1 1 d . . . . .
H35 H 0.308102 0.261965 0.451291 0.069 Uiso 1 1 calc R . . . .
C36 C 0.1409(11) 0.2674(4) 0.4704(3) 0.061(3) Uani 1 1 d . . . . .
C37 C 0.0815(9) 0.2830(4) 0.5025(3) 0.056(3) Uani 1 1 d . . . . .
H37 H -0.001150 0.281806 0.501016 0.067 Uiso 1 1 calc R . . . .
C38 C 0.1390(7) 0.3001(3) 0.5366(3) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.0667(7) 0.3160(3) 0.5698(3) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.1381(8) 0.3363(3) 0.6042(3) 0.042(2) Uani 1 1 d . . . . .
C41 C 0.0832(7) 0.3551(4) 0.6358(3) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.000499 0.355689 0.634464 0.054 Uiso 1 1 calc R . . . .
C42 C 0.1415(9) 0.3727(3) 0.6687(3) 0.046(2) Uani 1 1 d . . . . .
C43 C 0.2672(8) 0.3735(3) 0.6695(3) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.311052 0.386539 0.691122 0.052 Uiso 1 1 calc R . . . .
C44 C 0.3222(8) 0.3555(3) 0.6389(3) 0.040(2) Uani 1 1 d . . . . .
C45 C 0.2625(8) 0.3362(3) 0.6058(3) 0.0362(19) Uani 1 1 d . . . . .
C46 C 0.3293(8) 0.3173(3) 0.5738(3) 0.037(2) Uani 1 1 d . . . . .
C47 C 0.2625(8) 0.3009(3) 0.5397(3) 0.043(2) Uani 1 1 d . . . . .
C48 C 0.4397(14) 0.3642(6) 0.4668(5) 0.094(5) Uani 1 1 d . . . . .
H48A H 0.364571 0.353271 0.455766 0.142 Uiso 1 1 calc GR . . . .
H48B H 0.472479 0.384170 0.447785 0.142 Uiso 1 1 calc GR . . . .
H48C H 0.428469 0.379613 0.491659 0.142 Uiso 1 1 calc GR . . . .
C49 C 0.5227(13) 0.3265(5) 0.4747(4) 0.076(4) Uani 1 1 d . . . . .
H49 H 0.526093 0.309235 0.449742 0.091 Uiso 1 1 calc R . . . .
C50 C 0.6466(12) 0.3432(6) 0.4867(5) 0.098(6) Uani 1 1 d . . . . .
H50A H 0.644873 0.360315 0.511076 0.147 Uiso 1 1 calc GR . . . .
H50B H 0.674201 0.361399 0.465353 0.147 Uiso 1 1 calc GR . . . .
H50C H 0.699353 0.318484 0.491121 0.147 Uiso 1 1 calc GR . . . .
C51 C 0.6565(12) 0.2313(6) 0.4983(4) 0.092(5) Uani 1 1 d . . . . .
H51A H 0.685516 0.252947 0.480090 0.138 Uiso 1 1 calc GR . . . .
H51B H 0.676963 0.202172 0.489303 0.138 Uiso 1 1 calc GR . . . .
H51C H 0.691971 0.236205 0.525032 0.138 Uiso 1 1 calc GR . . . .
C52 C 0.5231(10) 0.2351(4) 0.4990(4) 0.065(3) Uani 1 1 d . . . . .
H52 H 0.489888 0.230560 0.471239 0.077 Uiso 1 1 calc R . . . .
C53 C 0.4726(13) 0.2006(4) 0.5247(4) 0.077(4) Uani 1 1 d . . . . .
H53A H 0.498207 0.205746 0.552514 0.116 Uiso 1 1 calc GR . . . .
H53B H 0.499495 0.172004 0.516528 0.116 Uiso 1 1 calc GR . . . .
H53C H 0.387384 0.201732 0.521723 0.116 Uiso 1 1 calc GR . . . .
C54 C 0.1457(14) 0.2408(7) 0.4025(5) 0.105(6) Uani 1 1 d . . . . .
H54A H 0.190418 0.266434 0.395311 0.158 Uiso 1 1 calc GR . . . .
H54B H 0.091310 0.232857 0.380208 0.158 Uiso 1 1 calc GR . . . .
H54C H 0.199096 0.216654 0.408582 0.158 Uiso 1 1 calc GR . . . .
C55 C -0.0433(13) 0.2489(7) 0.4354(5) 0.124(8) Uani 1 1 d . . . . .
H55A H -0.068469 0.235934 0.459938 0.186 Uiso 1 1 calc GR . . . .
H55B H -0.072064 0.231253 0.412677 0.186 Uiso 1 1 calc GR . . . .
H55C H -0.074779 0.278333 0.432554 0.186 Uiso 1 1 calc GR . . . .
C56 C -0.0231(9) 0.3503(4) 0.5532(3) 0.058(3) Uani 1 1 d . . . . .
H56A H -0.069057 0.360809 0.574773 0.087 Uiso 1 1 calc GR . . . .
H56B H -0.075053 0.336959 0.532603 0.087 Uiso 1 1 calc GR . . . .
H56C H 0.018329 0.374643 0.541873 0.087 Uiso 1 1 calc GR . . . .
C57 C -0.0047(9) 0.2770(4) 0.5860(4) 0.058(3) Uani 1 1 d . . . . .
H57A H 0.048699 0.253464 0.594246 0.087 Uiso 1 1 calc GR . . . .
H57B H -0.060497 0.266574 0.565085 0.087 Uiso 1 1 calc GR . . . .
H57C H -0.046724 0.286689 0.608809 0.087 Uiso 1 1 calc GR . . . .
C58 C -0.0413(10) 0.3934(5) 0.6969(3) 0.072(4) Uani 1 1 d . . . . .
H58A H -0.068778 0.410736 0.673895 0.109 Uiso 1 1 calc GR . . . .
H58B H -0.067003 0.406787 0.721187 0.109 Uiso 1 1 calc GR . . . .
H58C H -0.073295 0.363985 0.694333 0.109 Uiso 1 1 calc GR . . . .
C59 C 0.1499(13) 0.4055(5) 0.7351(4) 0.078(4) Uani 1 1 d . . . . .
H59A H 0.094582 0.411459 0.755404 0.117 Uiso 1 1 calc GR . . . .
H59B H 0.193852 0.431864 0.729880 0.117 Uiso 1 1 calc GR . . . .
H59C H 0.203915 0.382601 0.744616 0.117 Uiso 1 1 calc GR . . . .
C60 C 0.4511(10) 0.4395(3) 0.6132(4) 0.058(3) Uani 1 1 d . . . . .
H60A H 0.434628 0.427845 0.586435 0.087 Uiso 1 1 calc GR . . . .
H60B H 0.488243 0.467943 0.611482 0.087 Uiso 1 1 calc GR . . . .
H60C H 0.378057 0.442402 0.626500 0.087 Uiso 1 1 calc GR . . . .
C61 C 0.5324(9) 0.4087(4) 0.6368(4) 0.055(3) Uani 1 1 d . . . . .
H61 H 0.536570 0.418704 0.665056 0.066 Uiso 1 1 calc R . . . .
C62 C 0.6552(9) 0.4114(4) 0.6222(4) 0.067(4) Uani 1 1 d . . . . .
H62A H 0.706610 0.391503 0.637656 0.101 Uiso 1 1 calc GR . . . .
H62B H 0.684467 0.441120 0.625500 0.101 Uiso 1 1 calc GR . . . .
H62C H 0.653424 0.403354 0.594110 0.101 Uiso 1 1 calc GR . . . .
C63 C 0.4738(11) 0.2867(5) 0.6926(3) 0.068(4) Uani 1 1 d . . . . .
H63A H 0.388643 0.288927 0.690246 0.102 Uiso 1 1 calc GR . . . .
H63B H 0.498621 0.275478 0.718911 0.102 Uiso 1 1 calc GR . . . .
H63C H 0.499949 0.267041 0.672174 0.102 Uiso 1 1 calc GR . . . .
C64 C 0.5263(9) 0.3310(4) 0.6872(3) 0.050(3) Uani 1 1 d . . . . .
H64 H 0.492128 0.350815 0.706864 0.060 Uiso 1 1 calc R . . . .
C65 C 0.6573(10) 0.3321(4) 0.6951(4) 0.066(3) Uani 1 1 d . . . . .
H65A H 0.694353 0.316130 0.674139 0.099 Uiso 1 1 calc GR . . . .
H65B H 0.678095 0.318614 0.720823 0.099 Uiso 1 1 calc GR . . . .
H65C H 0.684218 0.362259 0.695382 0.099 Uiso 1 1 calc GR . . . .
C66 C 0.6764(6) 0.2709(3) 0.6006(2) 0.0275(16) Uani 1 1 d . U . . .
H66 H 0.742543 0.254083 0.609091 0.033 Uiso 1 1 calc R . . . .
Ru3 Ru 0.77273(6) 0.08663(3) 0.72785(2) 0.0431(2) Uani 1 1 d . . . . .
H3RU H 0.748(10) 0.136(4) 0.752(3) 0.065 Uiso 1 1 d R . . . .
P5 P 0.7052(2) 0.12440(10) 0.67261(9) 0.0523(7) Uani 1 1 d . . . . .
P6 P 0.79919(19) 0.05136(8) 0.78750(8) 0.0393(5) Uani 1 1 d D . . . .
O5 O 0.9670(6) 0.1003(4) 0.7188(3) 0.077(3) Uani 1 1 d . U . . .
O6 O 0.8731(12) 0.0379(5) 0.6920(4) 0.117(4) Uani 1 1 d . U . . .
N5 N 0.2723(11) 0.1703(7) 0.6371(6) 0.047(5) Uani 0.60(4) 1 d D U P B 1
N6 N 0.4686(7) -0.0162(3) 0.8692(3) 0.055(2) Uani 1 1 d . . . . .
C67 C 0.5509(8) 0.1270(4) 0.6806(3) 0.051(3) Uani 1 1 d . . . . .
C68 C 0.4732(9) 0.1526(4) 0.6578(4) 0.061(3) Uani 1 1 d . . . . .
H68 H 0.500478 0.171182 0.637880 0.073 Uiso 1 1 calc R . . . .
C69 C 0.3533(8) 0.1508(4) 0.6645(4) 0.065(4) Uani 1 1 d D . . . .
C70 C 0.3190(9) 0.1234(4) 0.6954(4) 0.059(3) Uani 1 1 d . . . . .
H70 H 0.238830 0.121389 0.700429 0.071 Uiso 1 1 calc R . . . .
C71 C 0.3972(8) 0.1001(3) 0.7179(3) 0.046(2) Uani 1 1 d . . . . .
C72 C 0.3502(8) 0.0692(4) 0.7499(4) 0.049(3) Uani 1 1 d . . . . .
C73 C 0.4497(8) 0.0498(4) 0.7771(3) 0.048(3) Uani 1 1 d . . . . .
C74 C 0.4196(8) 0.0256(3) 0.8098(3) 0.048(3) Uani 1 1 d . . . . .
H74 H 0.339263 0.021468 0.813754 0.058 Uiso 1 1 calc R . . . .
C75 C 0.5003(8) 0.0075(3) 0.8366(3) 0.044(2) Uani 1 1 d . . . . .
C76 C 0.6200(8) 0.0148(3) 0.8310(3) 0.043(2) Uani 1 1 d . . . . .
H76 H 0.678697 0.003462 0.849059 0.051 Uiso 1 1 calc R . . . .
C77 C 0.6486(8) 0.0384(3) 0.7990(3) 0.039(2) Uani 1 1 d . . . . .
C78 C 0.5675(7) 0.0566(3) 0.7709(3) 0.036(2) Uani 1 1 d . . . . .
C79 C 0.6109(8) 0.0802(3) 0.7366(3) 0.041(2) Uani 1 1 d . . . . .
C80 C 0.5177(8) 0.1010(3) 0.7116(3) 0.041(2) Uani 1 1 d . . . . .
C81 C 0.7379(12) 0.2077(4) 0.6993(5) 0.078(4) Uani 1 1 d . . . . .
H81A H 0.661730 0.202364 0.709943 0.118 Uiso 1 1 calc GR . . . .
H81B H 0.744395 0.238465 0.692418 0.118 Uiso 1 1 calc GR . . . .
H81C H 0.799615 0.200134 0.719413 0.118 Uiso 1 1 calc GR . . . .
C82 C 0.7500(9) 0.1803(4) 0.6627(4) 0.060(3) Uani 1 1 d . . . . .
H82 H 0.697756 0.192330 0.640626 0.072 Uiso 1 1 calc R . . . .
C83 C 0.8742(9) 0.1812(4) 0.6502(4) 0.067(4) Uani 1 1 d . . . . .
H83A H 0.925396 0.167169 0.670651 0.101 Uiso 1 1 calc GR . . . .
H83B H 0.898846 0.211353 0.646931 0.101 Uiso 1 1 calc GR . . . .
H83C H 0.878789 0.165688 0.625045 0.101 Uiso 1 1 calc GR . . . .
C84 C 0.6646(13) 0.1231(5) 0.5874(4) 0.083(4) Uani 1 1 d . . . . .
H84A H 0.579365 0.121919 0.586681 0.125 Uiso 1 1 calc GR . . . .
H84B H 0.691903 0.109954 0.563251 0.125 Uiso 1 1 calc GR . . . .
H84C H 0.690208 0.153389 0.589158 0.125 Uiso 1 1 calc GR . . . .
C85 C 0.7156(11) 0.0979(5) 0.6240(4) 0.070(4) Uani 1 1 d . . . . .
H85 H 0.800159 0.093146 0.620166 0.084 Uiso 1 1 calc R . . . .
C86 C 0.6586(14) 0.0539(5) 0.6247(5) 0.086(4) Uani 1 1 d . . . . .
H86A H 0.677327 0.040033 0.650383 0.129 Uiso 1 1 calc GR . . . .
H86B H 0.687394 0.035858 0.603471 0.129 Uiso 1 1 calc GR . . . .
H86C H 0.573954 0.057202 0.620597 0.129 Uiso 1 1 calc GR . . . .
C87 C 0.308(2) 0.2049(9) 0.6114(9) 0.068(7) Uani 0.60(4) 1 d D U P B 1
H87A H 0.369170 0.222285 0.625479 0.102 Uiso 0.60(4) 1 calc GR . P B 1
H87B H 0.241415 0.223425 0.603926 0.102 Uiso 0.60(4) 1 calc GR . P B 1
H87C H 0.339090 0.192390 0.587490 0.102 Uiso 0.60(4) 1 calc GR . P B 1
C88 C 0.1485(11) 0.1700(8) 0.6442(8) 0.056(6) Uani 0.60(4) 1 d D U P B 1
H88A H 0.119129 0.140144 0.642498 0.084 Uiso 0.60(4) 1 calc GR . P B 1
H88B H 0.106029 0.187896 0.624196 0.084 Uiso 0.60(4) 1 calc GR . P B 1
H88C H 0.137021 0.181633 0.670688 0.084 Uiso 0.60(4) 1 calc GR . P B 1
C89 C 0.2650(9) 0.0937(4) 0.7741(4) 0.063(3) Uani 1 1 d . . . . .
H89A H 0.301656 0.120302 0.784551 0.095 Uiso 1 1 calc GR . . . .
H89B H 0.242536 0.075439 0.796142 0.095 Uiso 1 1 calc GR . . . .
H89C H 0.195549 0.101037 0.757166 0.095 Uiso 1 1 calc GR . . . .
C90 C 0.2836(9) 0.0314(4) 0.7277(4) 0.059(3) Uani 1 1 d . . . . .
H90A H 0.222192 0.043423 0.709565 0.089 Uiso 1 1 calc GR . . . .
H90B H 0.248765 0.012499 0.747089 0.089 Uiso 1 1 calc GR . . . .
H90C H 0.338154 0.014633 0.712612 0.089 Uiso 1 1 calc GR . . . .
C91 C 0.3481(10) -0.0241(4) 0.8754(4) 0.065(3) Uani 1 1 d . . . . .
H91A H 0.307696 0.003623 0.878071 0.098 Uiso 1 1 calc GR . . . .
H91B H 0.341860 -0.041176 0.899702 0.098 Uiso 1 1 calc GR . . . .
H91C H 0.312518 -0.040163 0.852773 0.098 Uiso 1 1 calc GR . . . .
C92 C 0.5525(10) -0.0301(4) 0.9003(4) 0.061(3) Uani 1 1 d . . . . .
H92A H 0.585872 -0.058007 0.893131 0.092 Uiso 1 1 calc GR . . . .
H92B H 0.513668 -0.033147 0.925237 0.092 Uiso 1 1 calc GR . . . .
H92C H 0.614634 -0.008409 0.903700 0.092 Uiso 1 1 calc GR . . . .
C93 C 0.7621(18) 0.1158(7) 0.8453(9) 0.074(7) Uani 0.56(2) 1 d D U P C 1
H93A H 0.794750 0.132226 0.868239 0.110 Uiso 0.56(2) 1 calc GR . P C 1
H93B H 0.693821 0.099503 0.852907 0.110 Uiso 0.56(2) 1 calc GR . P C 1
H93C H 0.738970 0.135956 0.823790 0.110 Uiso 0.56(2) 1 calc GR . P C 1
C93A C 0.782(3) 0.1260(10) 0.8335(12) 0.102(11) Uani 0.44(2) 1 d D U P C 2
H93D H 0.795160 0.138920 0.859902 0.153 Uiso 0.44(2) 1 calc GR . P C 2
H93E H 0.699565 0.119319 0.828450 0.153 Uiso 0.44(2) 1 calc GR . P C 2
H93F H 0.806788 0.146599 0.813433 0.153 Uiso 0.44(2) 1 calc GR . P C 2
C94 C 0.8539(9) 0.0843(4) 0.8313(4) 0.066(3) Uani 1 1 d D . . . .
H94 H 0.866622 0.062964 0.853390 0.079 Uiso 0.56(2) 1 calc R . P C 1
H94A H 0.931257 0.094926 0.823305 0.079 Uiso 0.44(2) 1 calc R . P C 2
C95 C 0.9743(17) 0.1033(9) 0.8252(8) 0.093(8) Uani 0.56(2) 1 d D U P C 1
H95A H 1.031069 0.079690 0.823932 0.140 Uiso 0.56(2) 1 calc GR . P C 1
H95B H 0.997258 0.122552 0.847370 0.140 Uiso 0.56(2) 1 calc GR . P C 1
H95C H 0.971798 0.119757 0.800317 0.140 Uiso 0.56(2) 1 calc GR . P C 1
C95A C 0.884(2) 0.0609(8) 0.8690(6) 0.064(7) Uani 0.44(2) 1 d D U P C 2
H95D H 0.812530 0.048607 0.879130 0.096 Uiso 0.44(2) 1 calc GR . P C 2
H95E H 0.918979 0.081151 0.888607 0.096 Uiso 0.44(2) 1 calc GR . P C 2
H95F H 0.938622 0.037501 0.864251 0.096 Uiso 0.44(2) 1 calc GR . P C 2
C96 C 1.0054(8) 0.0020(4) 0.7858(4) 0.066(3) Uani 1 1 d . . . . .
H96A H 1.014768 0.012658 0.758883 0.100 Uiso 1 1 calc GR . . . .
H96B H 1.042142 -0.026586 0.789037 0.100 Uiso 1 1 calc GR . . . .
H96C H 1.042330 0.022257 0.805077 0.100 Uiso 1 1 calc GR . . . .
C97 C 0.8749(7) -0.0018(3) 0.7929(3) 0.041(2) Uani 1 1 d . . . . .
H97 H 0.867988 -0.011919 0.820831 0.050 Uiso 1 1 calc R . . . .
C98 C 0.8164(10) -0.0352(4) 0.7656(3) 0.054(3) Uani 1 1 d . . . . .
H98A H 0.733790 -0.037328 0.770990 0.080 Uiso 1 1 calc GR . . . .
H98B H 0.853854 -0.063453 0.770203 0.080 Uiso 1 1 calc GR . . . .
H98C H 0.823582 -0.026458 0.737970 0.080 Uiso 1 1 calc GR . . . .
C99 C 0.9612(11) 0.0687(6) 0.7007(4) 0.072(3) Uani 1 1 d . U . . .
H99 H 1.031999 0.061855 0.689030 0.086 Uiso 1 1 calc R . . . .
N2A N 0.331(4) 0.5257(9) 0.8777(19) 0.070(7) Uani 0.27(3) 1 d D U P A 2
C25A C 0.445(3) 0.5412(13) 0.8671(19) 0.074(9) Uani 0.27(3) 1 d D U P A 2
H25D H 0.505990 0.524180 0.881312 0.111 Uiso 0.27(3) 1 calc GR . P A 2
H25E H 0.453542 0.571827 0.874288 0.111 Uiso 0.27(3) 1 calc GR . P A 2
H25F H 0.451389 0.537865 0.838409 0.111 Uiso 0.27(3) 1 calc GR . P A 2
C26A C 0.267(5) 0.5503(14) 0.9063(19) 0.072(10) Uani 0.27(3) 1 d D U P A 2
H26D H 0.188071 0.556368 0.895009 0.109 Uiso 0.27(3) 1 calc GR . P A 2
H26E H 0.307356 0.577697 0.912357 0.109 Uiso 0.27(3) 1 calc GR . P A 2
H26F H 0.262316 0.533338 0.930694 0.109 Uiso 0.27(3) 1 calc GR . P A 2
N5A N 0.275(2) 0.1838(9) 0.6527(12) 0.053(6) Uani 0.40(4) 1 d D U P B 2
C88A C 0.1537(18) 0.1826(13) 0.6618(13) 0.064(8) Uani 0.40(4) 1 d D U P B 2
H88D H 0.123856 0.152996 0.658260 0.096 Uiso 0.40(4) 1 calc GR . P B 2
H88E H 0.108689 0.202271 0.643978 0.096 Uiso 0.40(4) 1 calc GR . P B 2
H88F H 0.146336 0.191707 0.689356 0.096 Uiso 0.40(4) 1 calc GR . P B 2
C87A C 0.304(2) 0.2168(9) 0.6248(10) 0.046(7) Uani 0.40(4) 1 d D U P B 2
H87D H 0.302521 0.245256 0.637638 0.068 Uiso 0.40(4) 1 calc GR . P B 2
H87E H 0.247133 0.216217 0.602023 0.068 Uiso 0.40(4) 1 calc GR . P B 2
H87F H 0.382076 0.211277 0.615780 0.068 Uiso 0.40(4) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.290(3) . ?
Ru1 P2 2.295(3) . ?
Ru1 O2 2.265(9) . ?
Ru1 O1 2.346(8) . ?
Ru1 C13 1.890(9) . ?
P1 C1 1.800(9) . ?
P1 C16 1.855(10) . ?
P1 C19 1.864(12) . ?
P2 C11 1.820(10) . ?
P2 C28 1.856(12) . ?
P2 C31 1.853(10) . ?
O2 C33 1.156(12) . ?
O1 C33 1.247(13) . ?
N1 C3 1.374(12) . ?
N1 C21 1.462(15) . ?
N1 C22 1.428(14) . ?
N2 C9 1.399(15) . ?
N2 C25 1.464(16) . ?
N2 C26 1.466(15) . ?
C1 C2 1.383(13) . ?
C1 C14 1.411(13) . ?
C2 C3 1.414(12) . ?
C3 C4 1.409(14) . ?
C4 C5 1.381(13) . ?
C5 C6 1.546(13) . ?
C5 C14 1.413(13) . ?
C6 C7 1.503(13) . ?
C6 C23 1.563(14) . ?
C6 C24 1.531(14) . ?
C7 C8 1.396(15) . ?
C7 C12 1.415(13) . ?
C8 C9 1.394(15) . ?
C9 C10 1.401(15) . ?
C9 N2A 1.39(2) . ?
C10 C11 1.388(14) . ?
C11 C12 1.393(14) . ?
C12 C13 1.486(13) . ?
C13 C14 1.496(13) . ?
C15 C16 1.505(16) . ?
C16 C17 1.546(15) . ?
C18 C19 1.54(2) . ?
C19 C20 1.55(2) . ?
C27 C28 1.521(18) . ?
C28 C29 1.565(17) . ?
C30 C31 1.527(14) . ?
C31 C32 1.522(14) . ?
Ru2 P3 2.286(3) . ?
Ru2 P4 2.280(2) . ?
Ru2 O3 2.315(7) . ?
Ru2 O4 2.276(7) . ?
Ru2 C46 1.936(9) . ?
P3 C34 1.825(10) . ?
P3 C49 1.864(12) . ?
P3 C52 1.851(12) . ?
P4 C44 1.821(10) . ?
P4 C61 1.856(11) . ?
P4 C64 1.880(11) . ?
O3 C66 1.244(11) . ?
O4 C66 1.150(10) . ?
N3 C36 1.392(14) . ?
N3 C54 1.439(18) . ?
N3 C55 1.436(18) . ?
N4 C42 1.354(12) . ?
N4 C58 1.473(14) . ?
N4 C59 1.454(16) . ?
C34 C35 1.381(14) . ?
C34 C47 1.380(14) . ?
C35 C36 1.420(16) . ?
C36 C37 1.400(17) . ?
C37 C38 1.395(14) . ?
C38 C39 1.518(13) . ?
C38 C47 1.418(12) . ?
C39 C40 1.517(14) . ?
C39 C56 1.559(13) . ?
C39 C57 1.572(14) . ?
C40 C41 1.398(14) . ?
C40 C45 1.428(12) . ?
C41 C42 1.375(15) . ?
C42 C43 1.445(14) . ?
C43 C44 1.363(13) . ?
C44 C45 1.409(13) . ?
C45 C46 1.481(13) . ?
C46 C47 1.438(13) . ?
C48 C49 1.52(2) . ?
C49 C50 1.546(19) . ?
C51 C52 1.540(17) . ?
C52 C53 1.512(19) . ?
C60 C61 1.524(16) . ?
C61 C62 1.527(14) . ?
C63 C64 1.508(17) . ?
C64 C65 1.515(15) . ?
Ru3 P5 2.294(3) . ?
Ru3 P6 2.293(3) . ?
Ru3 O5 2.312(7) . ?
Ru3 O6 2.286(13) . ?
Ru3 C79 1.913(9) . ?
P5 C67 1.813(9) . ?
P5 C82 1.836(12) . ?
P5 C85 1.843(15) . ?
P6 C77 1.842(9) . ?
P6 C94 1.871(12) . ?
P6 C97 1.860(9) . ?
O5 C99 1.148(18) . ?
O6 C99 1.409(19) . ?
N5 C69 1.407(16) . ?
N5 C87 1.451(16) . ?
N5 C88 1.459(15) . ?
N6 C75 1.389(13) . ?
N6 C91 1.435(13) . ?
N6 C92 1.447(14) . ?
C67 C68 1.390(14) . ?
C67 C80 1.391(14) . ?
C68 C69 1.413(14) . ?
C69 C70 1.417(16) . ?
C69 N5A 1.399(18) . ?
C70 C71 1.348(14) . ?
C71 C72 1.561(14) . ?
C71 C80 1.415(13) . ?
C72 C73 1.543(14) . ?
C72 C89 1.514(14) . ?
C72 C90 1.560(15) . ?
C73 C74 1.393(15) . ?
C73 C78 1.399(12) . ?
C74 C75 1.377(15) . ?
C75 C76 1.419(13) . ?
C76 C77 1.357(13) . ?
C77 C78 1.409(13) . ?
C78 C79 1.477(13) . ?
C79 C80 1.472(13) . ?
C81 C82 1.512(19) . ?
C82 C83 1.513(14) . ?
C84 C85 1.543(16) . ?
C85 C86 1.509(19) . ?
C93 C94 1.531(17) . ?
C93A C94 1.531(18) . ?
C94 C95 1.529(17) . ?
C94 C95A 1.487(17) . ?
C96 C97 1.538(12) . ?
C97 C98 1.513(14) . ?
N2A C25A 1.459(19) . ?
N2A C26A 1.461(18) . ?
N5A C88A 1.45(3) . ?
N5A C87A 1.44(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 166.25(9) . . ?
P1 Ru1 O1 97.8(2) . . ?
P2 Ru1 O1 94.5(2) . . ?
O2 Ru1 P1 96.3(2) . . ?
O2 Ru1 P2 95.6(2) . . ?
O2 Ru1 O1 55.8(3) . . ?
C13 Ru1 P1 84.3(3) . . ?
C13 Ru1 P2 84.1(3) . . ?
C13 Ru1 O2 117.7(4) . . ?
C13 Ru1 O1 173.3(4) . . ?
C1 P1 Ru1 102.1(3) . . ?
C1 P1 C16 105.3(4) . . ?
C1 P1 C19 106.1(6) . . ?
C16 P1 Ru1 117.6(4) . . ?
C16 P1 C19 104.1(6) . . ?
C19 P1 Ru1 120.2(4) . . ?
C11 P2 Ru1 101.2(3) . . ?
C11 P2 C28 105.2(5) . . ?
C11 P2 C31 101.4(5) . . ?
C28 P2 Ru1 116.7(4) . . ?
C31 P2 Ru1 126.6(4) . . ?
C31 P2 C28 102.7(5) . . ?
C33 O2 Ru1 90.9(8) . . ?
C33 O1 Ru1 85.0(6) . . ?
C3 N1 C21 120.5(9) . . ?
C3 N1 C22 121.1(9) . . ?
C22 N1 C21 118.2(9) . . ?
C9 N2 C25 118.5(13) . . ?
C9 N2 C26 116.0(12) . . ?
C25 N2 C26 118.3(15) . . ?
C2 C1 P1 126.2(8) . . ?
C2 C1 C14 120.8(9) . . ?
C14 C1 P1 113.0(7) . . ?
C1 C2 C3 121.9(9) . . ?
N1 C3 C2 121.7(9) . . ?
N1 C3 C4 122.0(9) . . ?
C4 C3 C2 116.2(8) . . ?
C5 C4 C3 122.9(9) . . ?
C4 C5 C6 118.3(8) . . ?
C4 C5 C14 119.9(9) . . ?
C14 C5 C6 121.6(8) . . ?
C5 C6 C23 107.6(8) . . ?
C7 C6 C5 112.9(7) . . ?
C7 C6 C23 109.4(9) . . ?
C7 C6 C24 109.4(9) . . ?
C24 C6 C5 107.3(8) . . ?
C24 C6 C23 110.2(8) . . ?
C8 C7 C6 117.5(9) . . ?
C8 C7 C12 118.9(9) . . ?
C12 C7 C6 123.6(9) . . ?
C9 C8 C7 122.2(10) . . ?
N2 C9 C10 122.1(11) . . ?
C8 C9 N2 119.4(11) . . ?
C8 C9 C10 118.5(10) . . ?
N2A C9 C8 122.4(16) . . ?
N2A C9 C10 118.3(18) . . ?
C11 C10 C9 119.7(10) . . ?
C10 C11 P2 124.9(8) . . ?
C10 C11 C12 122.2(9) . . ?
C12 C11 P2 112.9(7) . . ?
C7 C12 C13 123.8(9) . . ?
C11 C12 C7 118.4(9) . . ?
C11 C12 C13 117.9(9) . . ?
C12 C13 Ru1 123.2(7) . . ?
C12 C13 C14 113.5(8) . . ?
C14 C13 Ru1 123.2(7) . . ?
C1 C14 C5 118.1(9) . . ?
C1 C14 C13 117.4(8) . . ?
C5 C14 C13 124.5(9) . . ?
C15 C16 P1 110.8(8) . . ?
C15 C16 C17 111.6(10) . . ?
C17 C16 P1 109.2(8) . . ?
C18 C19 P1 107.7(9) . . ?
C18 C19 C20 115.0(13) . . ?
C20 C19 P1 116.8(11) . . ?
C27 C28 P2 110.9(9) . . ?
C27 C28 C29 109.9(11) . . ?
C29 C28 P2 110.3(9) . . ?
C30 C31 P2 109.6(7) . . ?
C32 C31 P2 112.6(8) . . ?
C32 C31 C30 109.6(9) . . ?
O2 C33 O1 127.8(11) . . ?
P3 Ru2 O3 96.3(2) . . ?
P4 Ru2 P3 164.98(10) . . ?
P4 Ru2 O3 95.9(2) . . ?
O4 Ru2 P3 96.8(2) . . ?
O4 Ru2 P4 97.27(19) . . ?
O4 Ru2 O3 56.2(3) . . ?
C46 Ru2 P3 83.8(3) . . ?
C46 Ru2 P4 84.7(3) . . ?
C46 Ru2 O3 175.7(3) . . ?
C46 Ru2 O4 119.5(3) . . ?
C34 P3 Ru2 101.1(3) . . ?
C34 P3 C49 104.8(6) . . ?
C34 P3 C52 101.9(5) . . ?
C49 P3 Ru2 117.4(5) . . ?
C52 P3 Ru2 124.5(4) . . ?
C52 P3 C49 104.3(7) . . ?
C44 P4 Ru2 102.4(3) . . ?
C44 P4 C61 105.4(5) . . ?
C44 P4 C64 102.0(4) . . ?
C61 P4 Ru2 115.6(4) . . ?
C61 P4 C64 103.8(5) . . ?
C64 P4 Ru2 125.2(4) . . ?
C66 O3 Ru2 85.2(5) . . ?
C66 O4 Ru2 89.2(6) . . ?
C36 N3 C54 119.0(12) . . ?
C36 N3 C55 118.6(12) . . ?
C55 N3 C54 121.9(12) . . ?
C42 N4 C58 119.6(10) . . ?
C42 N4 C59 122.0(10) . . ?
C59 N4 C58 118.1(9) . . ?
C35 C34 P3 122.6(8) . . ?
C47 C34 P3 113.0(7) . . ?
C47 C34 C35 124.4(10) . . ?
C34 C35 C36 118.8(11) . . ?
N3 C36 C35 120.9(12) . . ?
N3 C36 C37 121.5(11) . . ?
C37 C36 C35 117.5(10) . . ?
C38 C37 C36 122.6(10) . . ?
C37 C38 C39 118.6(9) . . ?
C37 C38 C47 119.4(9) . . ?
C47 C38 C39 122.0(9) . . ?
C38 C39 C56 109.5(8) . . ?
C38 C39 C57 109.3(8) . . ?
C40 C39 C38 113.8(7) . . ?
C40 C39 C56 108.1(8) . . ?
C40 C39 C57 108.7(9) . . ?
C56 C39 C57 107.2(8) . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 C45 118.1(9) . . ?
C45 C40 C39 121.5(9) . . ?
C42 C41 C40 124.1(8) . . ?
N4 C42 C41 123.3(10) . . ?
N4 C42 C43 119.2(10) . . ?
C41 C42 C43 117.4(8) . . ?
C44 C43 C42 119.2(10) . . ?
C43 C44 P4 124.7(8) . . ?
C43 C44 C45 123.3(9) . . ?
C45 C44 P4 112.0(7) . . ?
C40 C45 C46 122.5(9) . . ?
C44 C45 C40 117.9(9) . . ?
C44 C45 C46 119.6(8) . . ?
C45 C46 Ru2 121.1(7) . . ?
C47 C46 Ru2 122.4(7) . . ?
C47 C46 C45 116.5(8) . . ?
C34 C47 C38 117.2(9) . . ?
C34 C47 C46 119.4(9) . . ?
C38 C47 C46 123.4(9) . . ?
C48 C49 P3 113.3(9) . . ?
C48 C49 C50 110.5(14) . . ?
C50 C49 P3 107.8(10) . . ?
C51 C52 P3 112.0(10) . . ?
C53 C52 P3 110.4(8) . . ?
C53 C52 C51 111.8(12) . . ?
C60 C61 P4 113.2(7) . . ?
C60 C61 C62 110.3(11) . . ?
C62 C61 P4 111.0(8) . . ?
C63 C64 P4 108.9(8) . . ?
C63 C64 C65 113.6(10) . . ?
C65 C64 P4 112.3(7) . . ?
O4 C66 O3 129.3(8) . . ?
P5 Ru3 O5 94.7(2) . . ?
P6 Ru3 P5 167.24(9) . . ?
P6 Ru3 O5 97.1(2) . . ?
O6 Ru3 P5 93.4(3) . . ?
O6 Ru3 P6 96.3(3) . . ?
O6 Ru3 O5 61.8(5) . . ?
C79 Ru3 P5 83.9(3) . . ?
C79 Ru3 P6 83.9(3) . . ?
C79 Ru3 O5 175.3(4) . . ?
C79 Ru3 O6 122.7(5) . . ?
C67 P5 Ru3 100.9(4) . . ?
C67 P5 C82 105.9(5) . . ?
C67 P5 C85 105.6(6) . . ?
C82 P5 Ru3 122.7(4) . . ?
C82 P5 C85 102.7(6) . . ?
C85 P5 Ru3 117.5(4) . . ?
C77 P6 Ru3 102.2(3) . . ?
C77 P6 C94 103.1(5) . . ?
C77 P6 C97 103.2(4) . . ?
C94 P6 Ru3 117.2(4) . . ?
C97 P6 Ru3 122.7(4) . . ?
C97 P6 C94 105.5(5) . . ?
C99 O5 Ru3 83.7(8) . . ?
C99 O6 Ru3 79.9(9) . . ?
C69 N5 C87 120.4(12) . . ?
C69 N5 C88 120.2(11) . . ?
C87 N5 C88 114.9(14) . . ?
C75 N6 C91 120.5(10) . . ?
C75 N6 C92 122.3(9) . . ?
C91 N6 C92 116.9(9) . . ?
C68 C67 P5 123.0(8) . . ?
C68 C67 C80 123.3(9) . . ?
C80 C67 P5 113.7(7) . . ?
C67 C68 C69 119.3(11) . . ?
N5 C69 C68 119.4(11) . . ?
N5 C69 C70 122.5(10) . . ?
C68 C69 C70 117.4(10) . . ?
N5A C69 C68 122.7(15) . . ?
N5A C69 C70 116.3(16) . . ?
C71 C70 C69 121.8(10) . . ?
C70 C71 C72 117.9(9) . . ?
C70 C71 C80 122.1(10) . . ?
C80 C71 C72 119.9(8) . . ?
C73 C72 C71 111.9(7) . . ?
C73 C72 C90 108.7(9) . . ?
C89 C72 C71 109.4(9) . . ?
C89 C72 C73 110.7(10) . . ?
C89 C72 C90 108.4(8) . . ?
C90 C72 C71 107.6(9) . . ?
C74 C73 C72 117.8(8) . . ?
C74 C73 C78 119.3(10) . . ?
C78 C73 C72 122.8(10) . . ?
C75 C74 C73 123.3(8) . . ?
N6 C75 C76 119.6(10) . . ?
C74 C75 N6 122.4(9) . . ?
C74 C75 C76 117.9(9) . . ?
C77 C76 C75 118.4(10) . . ?
C76 C77 P6 124.1(7) . . ?
C76 C77 C78 124.6(9) . . ?
C78 C77 P6 111.3(7) . . ?
C73 C78 C77 116.5(9) . . ?
C73 C78 C79 124.6(9) . . ?
C77 C78 C79 118.9(8) . . ?
C78 C79 Ru3 123.4(7) . . ?
C80 C79 Ru3 123.2(7) . . ?
C80 C79 C78 113.2(8) . . ?
C67 C80 C71 116.1(9) . . ?
C67 C80 C79 117.4(8) . . ?
C71 C80 C79 126.3(9) . . ?
C81 C82 P5 109.6(7) . . ?
C81 C82 C83 110.6(11) . . ?
C83 C82 P5 110.4(8) . . ?
C84 C85 P5 116.6(10) . . ?
C86 C85 P5 109.5(10) . . ?
C86 C85 C84 108.7(13) . . ?
C93 C94 P6 112.6(12) . . ?
C93A C94 P6 109.8(14) . . ?
C95 C94 P6 111.4(11) . . ?
C95 C94 C93 116.5(15) . . ?
C95A C94 P6 117.5(11) . . ?
C95A C94 C93A 118(2) . . ?
C96 C97 P6 111.9(7) . . ?
C98 C97 P6 110.6(7) . . ?
C98 C97 C96 111.0(9) . . ?
O5 C99 O6 134.5(13) . . ?
C9 N2A C25A 118(2) . . ?
C9 N2A C26A 119(2) . . ?
C25A N2A C26A 119(3) . . ?
C69 N5A C88A 122(2) . . ?
C69 N5A C87A 122(2) . . ?
C87A N5A C88A 114.9(17) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 0.000 661 136 ' '
2 0.115 0.000 0.500 608 124 ' '
3 0.486 0.500 0.000 608 124 ' '
4 0.990 0.500 0.500 661 135 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld137_sq
_database_code_depnum_ccdc_archive 'CCDC 2309271'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H102 N4 O3 P4 Ru2'
_chemical_formula_sum            'C65 H102 N4 O3 P4 Ru2'
_chemical_formula_weight         1313.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.9521(16)
_cell_length_b                   16.3988(9)
_cell_length_c                   25.3602(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.262(2)
_cell_angle_gamma                90
_cell_volume                     9115.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    173
_cell_measurement_theta_max      66.895
_cell_measurement_theta_min      3.254
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0733 before and 0.0476 after correction. The Ratio of minimum to maximum transmission is 0.8120. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31623
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.046
_diffrn_reflns_theta_max         67.046
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6697
_reflns_number_total             8059
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²+28.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N2A-C9 \\sim N2-C9
 with sigma of 0.02
 N2-C26 \\sim N2A-C26A \\sim N2A-C25A \\sim N2-C25
 with sigma of 0.02
 C9-C25 \\sim C9-C25A \\sim C9-C26 \\sim C9-C26A
 with sigma of 0.04
 C8-N2 \\sim C8-N2A \\sim C10-N2 \\sim C10-N2A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim C33: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N2 \\sim C25 \\sim C26 \\sim N2A \\sim C25A \\sim C26A: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, C25, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N2A, C25A, C26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N2A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(N2)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) C33(0.5)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C25A(H25D,H25E,
 H25F), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33426(2) 0.63556(3) 0.31625(2) 0.06315(19) Uani 1 1 d . . . . .
P1 P 0.33195(6) 0.66924(9) 0.40321(5) 0.0564(3) Uani 1 1 d . . . . .
P2 P 0.35727(7) 0.59009(9) 0.23917(6) 0.0649(4) Uani 1 1 d . . . . .
O1 O 0.2427(5) 0.6728(8) 0.2682(4) 0.083(2) Uani 0.5 1 d . U P A -1
O2 O 0.3172(4) 0.7629(5) 0.2814(3) 0.0691(18) Uani 0.5 1 d . U P A -1
O3 O 0.2361(5) 0.7851(8) 0.2151(4) 0.091(2) Uani 0.5 1 d . U P A -1
H H 0.323(4) 0.532(6) 0.327(4) 0.137 Uiso 1 1 d R . . . .
N1 N 0.5111(2) 0.6147(3) 0.5861(2) 0.0669(11) Uani 1 1 d . . . . .
N2 N 0.5639(8) 0.449(2) 0.2401(9) 0.104(4) Uani 0.60(6) 1 d D U P B 1
C1 C 0.4081(2) 0.6409(3) 0.4450(2) 0.0528(11) Uani 1 1 d . . . . .
C2 C 0.4293(2) 0.6393(3) 0.5022(2) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.402247 0.651254 0.523169 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4905(2) 0.6202(3) 0.5295(2) 0.0574(12) Uani 1 1 d . . . . .
C4 C 0.5294(2) 0.6081(3) 0.4961(2) 0.0577(12) Uani 1 1 d . . . . .
H4 H 0.571424 0.597413 0.513631 0.069 Uiso 1 1 calc R . . . .
C5 C 0.5089(2) 0.6111(3) 0.4391(2) 0.0553(11) Uani 1 1 d . . . . .
C6 C 0.5540(2) 0.6093(4) 0.4049(2) 0.0646(13) Uani 1 1 d . . . . .
C7 C 0.5234(2) 0.5718(3) 0.3485(2) 0.0604(12) Uani 1 1 d . . . . .
C8 C 0.5579(3) 0.5310(4) 0.3195(3) 0.0725(16) Uani 1 1 d D . . . .
H8 H 0.600555 0.524843 0.336290 0.087 Uiso 1 1 calc R . . . .
C9 C 0.5318(3) 0.4991(4) 0.2665(3) 0.0822(19) Uani 1 1 d D . . . .
C10 C 0.4701(3) 0.5135(4) 0.2406(2) 0.0759(17) Uani 1 1 d D . . . .
H10 H 0.451602 0.494501 0.204088 0.091 Uiso 1 1 calc R . . . .
C11 C 0.4355(3) 0.5559(3) 0.2686(2) 0.0652(14) Uani 1 1 d . . . . .
C12 C 0.4607(2) 0.5816(3) 0.3231(2) 0.0592(12) Uani 1 1 d . . . . .
C13 C 0.4184(2) 0.6160(3) 0.3525(2) 0.0585(12) Uani 1 1 d . . . . .
C14 C 0.4467(2) 0.6234(3) 0.4122(2) 0.0547(11) Uani 1 1 d . . . . .
C15 C 0.3765(4) 0.8236(5) 0.4001(3) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.416771 0.804174 0.422053 0.138 Uiso 1 1 calc GR . . . .
H15B H 0.373304 0.882292 0.406002 0.138 Uiso 1 1 calc GR . . . .
H15C H 0.371253 0.813319 0.360844 0.138 Uiso 1 1 calc GR . . . .
C16 C 0.3275(3) 0.7790(4) 0.4174(2) 0.0656(14) Uani 1 1 d . . . . .
H16 H 0.287541 0.798609 0.392552 0.079 Uiso 1 1 calc R . . . .
C17 C 0.3292(3) 0.8031(4) 0.4760(3) 0.0772(16) Uani 1 1 d . . . . .
H17A H 0.297448 0.773370 0.486666 0.116 Uiso 1 1 calc GR . . . .
H17B H 0.322029 0.861911 0.477370 0.116 Uiso 1 1 calc GR . . . .
H17C H 0.369260 0.789654 0.501575 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.2805(3) 0.5287(4) 0.4307(3) 0.0810(17) Uani 1 1 d . . . . .
H18A H 0.253254 0.503647 0.449415 0.122 Uiso 1 1 calc GR . . . .
H18B H 0.322315 0.509631 0.447848 0.122 Uiso 1 1 calc GR . . . .
H18C H 0.267362 0.513424 0.391612 0.122 Uiso 1 1 calc GR . . . .
C19 C 0.2783(2) 0.6208(4) 0.4359(2) 0.0653(14) Uani 1 1 d . . . . .
H19 H 0.290103 0.636041 0.475831 0.078 Uiso 1 1 calc R . . . .
C20 C 0.2143(3) 0.6518(5) 0.4076(3) 0.0806(18) Uani 1 1 d . . . . .
H20A H 0.210790 0.708513 0.418404 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.184630 0.618108 0.418694 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.206099 0.648653 0.367471 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.4766(3) 0.6467(4) 0.6194(2) 0.0702(15) Uani 1 1 d . . . . .
H21A H 0.468580 0.704703 0.611101 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.499535 0.640157 0.658457 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.437770 0.617285 0.611641 0.105 Uiso 1 1 calc GR . . . .
C22 C 0.5748(3) 0.5967(5) 0.6132(3) 0.0824(18) Uani 1 1 d . . . . .
H22A H 0.587278 0.549644 0.595330 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.580401 0.584159 0.652209 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.599746 0.644053 0.610472 0.124 Uiso 1 1 calc GR . . . .
C23 C 0.5667(3) 0.7002(4) 0.3949(3) 0.0807(17) Uani 1 1 d . . . . .
H23A H 0.594184 0.703319 0.371807 0.121 Uiso 1 1 calc GR . . . .
H23B H 0.585834 0.726970 0.430361 0.121 Uiso 1 1 calc GR . . . .
H23C H 0.528228 0.727649 0.376120 0.121 Uiso 1 1 calc GR . . . .
C24 C 0.6145(2) 0.5676(5) 0.4358(3) 0.0782(17) Uani 1 1 d . . . . .
H24A H 0.606490 0.511573 0.445121 0.117 Uiso 1 1 calc GR . . . .
H24B H 0.634102 0.597869 0.469819 0.117 Uiso 1 1 calc GR . . . .
H24C H 0.641499 0.566968 0.412292 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.6291(8) 0.4483(17) 0.2560(12) 0.102(4) Uani 0.60(6) 1 d D U P B 1
H25A H 0.644249 0.504553 0.260848 0.153 Uiso 0.60(6) 1 calc GR . P B 1
H25B H 0.642844 0.421586 0.227268 0.153 Uiso 0.60(6) 1 calc GR . P B 1
H25C H 0.644912 0.418574 0.290872 0.153 Uiso 0.60(6) 1 calc GR . P B 1
C26 C 0.5304(13) 0.4107(17) 0.1885(7) 0.107(4) Uani 0.60(6) 1 d D U P B 1
H26A H 0.493670 0.384499 0.192649 0.161 Uiso 0.60(6) 1 calc GR . P B 1
H26B H 0.556230 0.369597 0.178374 0.161 Uiso 0.60(6) 1 calc GR . P B 1
H26C H 0.518737 0.452204 0.159431 0.161 Uiso 0.60(6) 1 calc GR . P B 1
C27 C 0.4098(4) 0.7334(5) 0.2194(3) 0.097(2) Uani 1 1 d . . . . .
H27A H 0.400567 0.749707 0.253187 0.146 Uiso 1 1 calc GR . . . .
H27B H 0.407795 0.781192 0.195726 0.146 Uiso 1 1 calc GR . . . .
H27C H 0.450931 0.709925 0.228955 0.146 Uiso 1 1 calc GR . . . .
C28 C 0.3635(3) 0.6701(4) 0.1887(2) 0.0731(15) Uani 1 1 d . . . . .
H28 H 0.323124 0.698253 0.176343 0.088 Uiso 1 1 calc R . . . .
C29 C 0.3770(4) 0.6399(5) 0.1368(3) 0.091(2) Uani 1 1 d . . . . .
H29A H 0.415188 0.608801 0.147094 0.136 Uiso 1 1 calc GR . . . .
H29B H 0.380920 0.686657 0.114007 0.136 Uiso 1 1 calc GR . . . .
H29C H 0.343582 0.604811 0.115803 0.136 Uiso 1 1 calc GR . . . .
C30 C 0.3161(5) 0.4304(5) 0.2312(3) 0.115(3) Uani 1 1 d . . . . .
H30A H 0.358100 0.411289 0.247387 0.173 Uiso 1 1 calc GR . . . .
H30B H 0.291768 0.387188 0.208299 0.173 Uiso 1 1 calc GR . . . .
H30C H 0.298510 0.444673 0.260770 0.173 Uiso 1 1 calc GR . . . .
C31 C 0.3162(3) 0.5049(4) 0.1959(3) 0.0803(17) Uani 1 1 d . . . . .
H31 H 0.337678 0.490958 0.168068 0.096 Uiso 1 1 calc R . . . .
C32 C 0.2513(4) 0.5310(5) 0.1653(3) 0.098(2) Uani 1 1 d . . . . .
H32A H 0.229795 0.545435 0.192140 0.148 Uiso 1 1 calc GR . . . .
H32B H 0.229939 0.485916 0.142169 0.148 Uiso 1 1 calc GR . . . .
H32C H 0.252353 0.578310 0.142072 0.148 Uiso 1 1 calc GR . . . .
C33 C 0.2673(5) 0.7531(12) 0.2547(6) 0.074(3) Uani 0.5 1 d . U P A -1
N2A N 0.5718(11) 0.461(3) 0.2421(12) 0.104(4) Uani 0.40(6) 1 d D U P B 2
C25A C 0.6351(10) 0.453(3) 0.2733(16) 0.103(4) Uani 0.40(6) 1 d D U P B 2
H25D H 0.654780 0.506990 0.276854 0.154 Uiso 0.40(6) 1 calc GR . P B 2
H25E H 0.655333 0.415981 0.254229 0.154 Uiso 0.40(6) 1 calc GR . P B 2
H25F H 0.638189 0.431931 0.310091 0.154 Uiso 0.40(6) 1 calc GR . P B 2
C26A C 0.551(2) 0.432(3) 0.1866(9) 0.107(5) Uani 0.40(6) 1 d D U P B 2
H26D H 0.510772 0.406217 0.180287 0.161 Uiso 0.40(6) 1 calc GR . P B 2
H26E H 0.579810 0.392279 0.180374 0.161 Uiso 0.40(6) 1 calc GR . P B 2
H26F H 0.547098 0.477975 0.161002 0.161 Uiso 0.40(6) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2892(13) . ?
Ru1 P2 2.2954(14) . ?
Ru1 O1 2.180(10) . ?
Ru1 O2 2.256(8) . ?
Ru1 C13 1.903(5) . ?
P1 C1 1.815(5) . ?
P1 C16 1.845(6) . ?
P1 C19 1.855(5) . ?
P2 C11 1.816(6) . ?
P2 C28 1.867(6) . ?
P2 C31 1.853(7) . ?
O1 C33 1.51(2) . ?
O2 C33 1.157(14) . ?
O3 C33 1.17(2) . ?
N1 C3 1.375(7) . ?
N1 C21 1.418(7) . ?
N1 C22 1.449(8) . ?
N2 C9 1.401(11) . ?
N2 C25 1.430(12) . ?
N2 C26 1.449(12) . ?
C1 C2 1.387(7) . ?
C1 C14 1.414(7) . ?
C2 C3 1.404(7) . ?
C3 C4 1.415(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.535(7) . ?
C5 C14 1.402(7) . ?
C6 C7 1.523(8) . ?
C6 C23 1.556(9) . ?
C6 C24 1.537(7) . ?
C7 C8 1.402(7) . ?
C7 C12 1.399(7) . ?
C8 C9 1.399(10) . ?
C9 C10 1.394(9) . ?
C9 N2A 1.397(13) . ?
C10 C11 1.397(7) . ?
C11 C12 1.396(8) . ?
C12 C13 1.501(7) . ?
C13 C14 1.464(7) . ?
C15 C16 1.512(9) . ?
C16 C17 1.527(8) . ?
C18 C19 1.518(9) . ?
C19 C20 1.518(8) . ?
C27 C28 1.524(10) . ?
C28 C29 1.522(9) . ?
C30 C31 1.515(10) . ?
C31 C32 1.521(10) . ?
N2A C25A 1.438(14) . ?
N2A C26A 1.427(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 167.34(5) . . ?
O1 Ru1 P1 100.2(2) . . ?
O1 Ru1 P2 92.4(2) . . ?
O1 Ru1 O2 59.7(4) . . ?
O2 Ru1 P1 95.92(19) . . ?
O2 Ru1 P2 91.38(18) . . ?
C13 Ru1 P1 83.40(15) . . ?
C13 Ru1 P2 84.27(15) . . ?
C13 Ru1 O1 171.3(3) . . ?
C13 Ru1 O2 112.2(3) . . ?
C1 P1 Ru1 101.99(16) . . ?
C1 P1 C16 103.6(3) . . ?
C1 P1 C19 106.3(2) . . ?
C16 P1 Ru1 116.23(18) . . ?
C16 P1 C19 104.4(3) . . ?
C19 P1 Ru1 122.4(2) . . ?
C11 P2 Ru1 101.52(17) . . ?
C11 P2 C28 103.3(3) . . ?
C11 P2 C31 106.2(3) . . ?
C28 P2 Ru1 116.1(2) . . ?
C31 P2 Ru1 123.0(2) . . ?
C31 P2 C28 104.6(3) . . ?
C33 O1 Ru1 90.5(7) . . ?
C33 O2 Ru1 97.3(11) . . ?
C33 O3 Ru1 146.2(10) . 7_565 ?
C3 N1 C21 121.2(5) . . ?
C3 N1 C22 119.6(5) . . ?
C21 N1 C22 117.1(5) . . ?
C9 N2 C25 121.5(12) . . ?
C9 N2 C26 118.3(11) . . ?
C25 N2 C26 118.8(10) . . ?
C2 C1 P1 126.5(4) . . ?
C2 C1 C14 121.7(5) . . ?
C14 C1 P1 111.8(4) . . ?
C1 C2 C3 120.6(5) . . ?
N1 C3 C2 120.8(5) . . ?
N1 C3 C4 122.2(5) . . ?
C2 C3 C4 117.0(5) . . ?
C5 C4 C3 122.7(5) . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 C14 119.8(4) . . ?
C14 C5 C6 119.1(5) . . ?
C5 C6 C23 105.4(5) . . ?
C5 C6 C24 112.3(5) . . ?
C7 C6 C5 109.8(5) . . ?
C7 C6 C23 106.8(5) . . ?
C7 C6 C24 113.2(5) . . ?
C24 C6 C23 108.9(5) . . ?
C8 C7 C6 120.7(5) . . ?
C12 C7 C6 120.7(4) . . ?
C12 C7 C8 118.4(5) . . ?
C9 C8 C7 122.4(6) . . ?
C8 C9 N2 122.9(9) . . ?
C10 C9 N2 118.6(9) . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 N2A 125.2(11) . . ?
N2A C9 C8 116.2(12) . . ?
C9 C10 C11 119.8(6) . . ?
C10 C11 P2 125.9(5) . . ?
C12 C11 P2 112.5(4) . . ?
C12 C11 C10 121.4(6) . . ?
C7 C12 C13 122.9(5) . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 C13 117.8(5) . . ?
C12 C13 Ru1 122.5(4) . . ?
C14 C13 Ru1 124.2(4) . . ?
C14 C13 C12 112.9(4) . . ?
C1 C14 C13 117.5(4) . . ?
C5 C14 C1 117.9(5) . . ?
C5 C14 C13 124.6(4) . . ?
C15 C16 P1 109.1(4) . . ?
C15 C16 C17 110.6(6) . . ?
C17 C16 P1 117.1(4) . . ?
C18 C19 P1 110.1(4) . . ?
C20 C19 P1 108.9(4) . . ?
C20 C19 C18 110.2(5) . . ?
C27 C28 P2 108.2(4) . . ?
C29 C28 P2 116.2(5) . . ?
C29 C28 C27 111.9(6) . . ?
C30 C31 P2 110.3(5) . . ?
C30 C31 C32 110.8(7) . . ?
C32 C31 P2 109.8(5) . . ?
O2 C33 O1 111.1(14) . . ?
O2 C33 O3 133.5(18) . . ?
O3 C33 O1 114.2(12) . . ?
C9 N2A C25A 118.9(15) . . ?
C9 N2A C26A 120.7(15) . . ?
C26A N2A C25A 120.3(15) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.016 0.434 3398 299 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ld198
_database_code_depnum_ccdc_archive 'CCDC 2309269'
loop_
_audit_author_name
_audit_author_address
'Shining Chang'
;The University of Calgary
Canada
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H104 N6 P4 Ru2'
_chemical_formula_sum            'C64 H104 N6 P4 Ru2'
_chemical_formula_weight         1283.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.7299(4)
_cell_length_b                   38.8794(11)
_cell_length_c                   49.0089(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31877.8(14)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.382
_cell_measurement_theta_min      2.902
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8808.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0790
0.00 1.00 -1.00 0.0660
0.00 -1.00 2.00 0.0680
0.00 -1.00 -2.00 0.0470
0.00 -1.00 -1.00 0.0560
-1.00 2.00 -1.00 0.0470
1.00 -2.00 1.00 0.0500
1.00 -1.00 2.00 0.0630
-1.00 1.00 -2.00 0.0490
1.00 -2.00 0.00 0.0510
-1.00 -1.00 0.00 0.0690
1.00 1.00 0.00 0.0710
0.00 -2.00 -1.00 0.0600
0.00 2.00 1.00 0.0560
-1.00 2.00 2.00 0.0550
1.00 1.00 -2.00 0.0610
-1.00 -1.00 2.00 0.0810
0.00 0.00 -1.00 0.0270
0.00 0.00 1.00 0.0620
-1.00 -2.00 -1.00 0.0610

_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            33185
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5666
_reflns_number_total             7033
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+1145.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C16A \\sim P1-C16B \\sim P1-C19A \\sim P1-C19B \\sim P2-C28A \\sim P2-C28B
\\sim P2-C31A \\sim P2-C31B
 with sigma of 0.02
 C16A-C15A \\sim C17A-C16A \\sim C16B-C15B \\sim C17B-C16B \\sim C19A-C18A
\\sim C20A-C19A \\sim C19B-
 C18B \\sim C20B-C19B \\sim C28A-C27A \\sim C29A-C28A \\sim C28B-C27B \\sim
C29B-C28B \\sim C31A-C30A ~
 C32A-C31A \\sim C31B-C30B \\sim C32B-C31B
 with sigma of 0.02
 C15A-C17A \\sim C15B-C17B \\sim C18A-C20A \\sim C18B-C20B \\sim C27A-C29A
\\sim C27B-C29B \\sim C30A-
 C32A \\sim C30B-C32B
 with sigma of 0.04
 C15A-P1 \\sim C17A-P1 \\sim C18A-P1 \\sim C20A-P1 \\sim C27A-P2 \\sim C29A-P2
\\sim C30A-P2 \\sim C32A-P2
 \\sim C15B-P1 \\sim C17B-P1 \\sim C18B-P1 \\sim C20B-P1 \\sim C27B-P2 \\sim
C29B-P2 \\sim C30B-P2 \\sim C32B-P2
 with sigma of 0.04
 C16A-C3 \\sim C19A-C3 \\sim C28A-C13 \\sim C31A-C13 \\sim C16B-C3 \\sim
C19B-C3 \\sim C28B-C13 \\sim C31B-
 C13
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
P2 \\sim C27A \\sim C27B \\sim C28A \\sim C28B \\sim C29A \\sim C29B \\sim C30A
\\sim C30B \\sim C31A \\sim C31B \\sim C32A \\sim C32B: within 3A with sigma of
0.015 and sigma for terminal atoms of 0.015 within 3A
P1 \\sim C15A \\sim C15B \\sim C16A \\sim C16B \\sim C17A \\sim C17B \\sim C18A
\\sim C18B \\sim C19A \\sim C19B \\sim C20A \\sim C20B: within 3A with sigma of
0.015 and sigma for terminal atoms of 0.015 within 3A
4. Others
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28B)=Sof(H28B)=Sof(C29B)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(2)
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(H31B)=Sof(C32B)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(3)
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19B)=Sof(C20B)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(4)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C16A(H16A), C16B(H16B), C19A(H19A), C19B(H19B), C28A(H28A),
 C28B(H28B), C31A(H31A), C31B(H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C12(H12)
5.c Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F), C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C20A(H20A,H20B,H20C),
 C20B(H20D,H20E,H20F), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C29A(H29A,H29B,H29C), C29B(H29D,
 H29E,H29F), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F), C32A(H32A,H32B,H32C),
 C32B(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27966(4) 0.62261(2) 0.51463(2) 0.0428(2) Uani 1 1 d . . . . .
P1 P 0.32553(12) 0.65628(5) 0.47948(5) 0.0446(5) Uani 1 1 d D U . . .
P2 P 0.28542(16) 0.57692(6) 0.54419(5) 0.0585(6) Uani 1 1 d D U . . .
N3 N 0.1575(4) 0.62421(17) 0.50993(12) 0.0434(15) Uani 1 1 d . . . . .
N1 N 0.4908(6) 0.6184(2) 0.39209(18) 0.083(3) Uani 1 1 d . . . . .
N2 N 0.4164(5) 0.45562(17) 0.52898(17) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.2955(4) 0.58198(16) 0.48498(13) 0.0272(13) Uani 1 1 d . . . . .
H1 H 0.240853 0.577013 0.477730 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3458(4) 0.59154(19) 0.46014(15) 0.0384(16) Uani 1 1 d . . . . .
C3 C 0.3647(5) 0.6254(2) 0.45455(16) 0.0457(18) Uani 1 1 d D . . . .
C4 C 0.4104(5) 0.6348(2) 0.43215(19) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.420595 0.658448 0.428707 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4418(6) 0.6098(2) 0.41460(18) 0.056(2) Uani 1 1 d . . . . .
C6 C 0.4216(5) 0.5759(2) 0.42014(17) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.439863 0.558489 0.408023 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3763(5) 0.56616(19) 0.44246(15) 0.0419(17) Uani 1 1 d . . . . .
C8 C 0.3552(5) 0.5286(2) 0.44791(16) 0.0440(18) Uani 1 1 d . . . . .
C9 C 0.3571(4) 0.52275(18) 0.47917(16) 0.0400(17) Uani 1 1 d . . . . .
C10 C 0.3880(5) 0.49258(18) 0.49024(17) 0.0459(19) Uani 1 1 d . . . . .
H10 H 0.411583 0.476089 0.478408 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3855(5) 0.48587(19) 0.51808(17) 0.0437(18) Uani 1 1 d . . . . .
C12 C 0.3512(5) 0.5105(2) 0.53484(18) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.345792 0.506222 0.553832 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3248(4) 0.54163(19) 0.52395(16) 0.0408(17) Uani 1 1 d D . . . .
C14 C 0.3257(4) 0.54836(17) 0.49604(15) 0.0368(16) Uani 1 1 d . . . . .
C15A C 0.193(2) 0.6568(8) 0.4454(10) 0.058(4) Uani 0.341(14) 1 d D U P A 1
H15A H 0.223920 0.637753 0.437842 0.087 Uiso 0.341(14) 1 calc R U P A 1
H15B H 0.166034 0.669179 0.430474 0.087 Uiso 0.341(14) 1 calc R U P A 1
H15C H 0.152212 0.647743 0.457949 0.087 Uiso 0.341(14) 1 calc R U P A 1
C15B C 0.1955(13) 0.6634(4) 0.4443(5) 0.059(3) Uani 0.659(14) 1 d D U P A 2
H15D H 0.165351 0.652438 0.459098 0.088 Uiso 0.659(14) 1 calc R U P A 2
H15E H 0.216902 0.645705 0.432115 0.088 Uiso 0.659(14) 1 calc R U P A 2
H15F H 0.160143 0.678748 0.434048 0.088 Uiso 0.659(14) 1 calc R U P A 2
C16A C 0.2475(12) 0.6812(6) 0.4606(5) 0.057(3) Uani 0.341(14) 1 d D U P A 1
H16A H 0.214852 0.694285 0.474153 0.069 Uiso 0.341(14) 1 calc R U P A 1
C16B C 0.2638(8) 0.6840(3) 0.4563(3) 0.054(3) Uani 0.659(14) 1 d D U P A 2
H16B H 0.298340 0.692693 0.441133 0.065 Uiso 0.659(14) 1 calc R U P A 2
C17A C 0.2841(16) 0.7067(6) 0.4408(5) 0.064(4) Uani 0.341(14) 1 d D U P A 1
H17A H 0.323811 0.720764 0.450369 0.096 Uiso 0.341(14) 1 calc R U P A 1
H17B H 0.242109 0.721587 0.433399 0.096 Uiso 0.341(14) 1 calc R U P A 1
H17C H 0.310061 0.694220 0.425858 0.096 Uiso 0.341(14) 1 calc R U P A 1
C17B C 0.2262(9) 0.7143(3) 0.4707(3) 0.067(3) Uani 0.659(14) 1 d D U P A 2
H17D H 0.182193 0.723292 0.459674 0.100 Uiso 0.659(14) 1 calc R U P A 2
H17E H 0.266446 0.732276 0.473396 0.100 Uiso 0.659(14) 1 calc R U P A 2
H17F H 0.205675 0.706828 0.488508 0.100 Uiso 0.659(14) 1 calc R U P A 2
C18A C 0.4894(9) 0.6641(5) 0.4900(6) 0.063(3) Uani 0.62(4) 1 d D U P A 1
H18A H 0.482606 0.648691 0.505588 0.095 Uiso 0.62(4) 1 calc R U P A 1
H18B H 0.533982 0.679871 0.493469 0.095 Uiso 0.62(4) 1 calc R U P A 1
H18C H 0.500631 0.650578 0.473554 0.095 Uiso 0.62(4) 1 calc R U P A 1
C18B C 0.4787(16) 0.6697(8) 0.5011(9) 0.062(4) Uani 0.38(4) 1 d D U P A 2
H18D H 0.459449 0.654437 0.515652 0.092 Uiso 0.38(4) 1 calc R U P A 2
H18E H 0.513423 0.687379 0.509030 0.092 Uiso 0.38(4) 1 calc R U P A 2
H18F H 0.508903 0.656233 0.487737 0.092 Uiso 0.38(4) 1 calc R U P A 2
H H 0.275(6) 0.656(2) 0.5387(18) 0.074 Uiso 1 1 d . U . . .
C19A C 0.4124(8) 0.6850(4) 0.4857(4) 0.055(3) Uani 0.62(4) 1 d D U P A 1
H19A H 0.419629 0.700275 0.469468 0.066 Uiso 0.62(4) 1 calc R U P A 1
C19B C 0.4075(12) 0.6868(6) 0.4871(7) 0.055(3) Uani 0.38(4) 1 d D U P A 2
H19B H 0.426790 0.696459 0.469415 0.067 Uiso 0.38(4) 1 calc R U P A 2
C20A C 0.3975(12) 0.7073(5) 0.5108(4) 0.060(3) Uani 0.62(4) 1 d D U P A 1
H20A H 0.342652 0.716219 0.510239 0.090 Uiso 0.62(4) 1 calc R U P A 1
H20B H 0.435188 0.726618 0.510845 0.090 Uiso 0.62(4) 1 calc R U P A 1
H20C H 0.404899 0.693541 0.527300 0.090 Uiso 0.62(4) 1 calc R U P A 1
C20B C 0.3800(18) 0.7169(7) 0.5048(7) 0.059(4) Uani 0.38(4) 1 d D U P A 2
H20D H 0.373265 0.709070 0.523714 0.088 Uiso 0.38(4) 1 calc R U P A 2
H20E H 0.328932 0.725646 0.497939 0.088 Uiso 0.38(4) 1 calc R U P A 2
H20F H 0.420121 0.735228 0.504224 0.088 Uiso 0.38(4) 1 calc R U P A 2
C21 C 0.5045(9) 0.6530(3) 0.3860(2) 0.102(5) Uani 1 1 d . . . . .
H21A H 0.458176 0.662468 0.376407 0.153 Uiso 1 1 calc R U . . .
H21B H 0.552071 0.654996 0.374459 0.153 Uiso 1 1 calc R U . . .
H21C H 0.513075 0.665810 0.403016 0.153 Uiso 1 1 calc R U . . .
C22 C 0.5120(7) 0.5930(3) 0.3723(2) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.540569 0.574114 0.381322 0.122 Uiso 1 1 calc R U . . .
H22B H 0.546510 0.603333 0.358412 0.122 Uiso 1 1 calc R U . . .
H22C H 0.463463 0.584007 0.363662 0.122 Uiso 1 1 calc R U . . .
C23 C 0.2680(5) 0.5224(2) 0.43830(19) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.232125 0.538410 0.447681 0.082 Uiso 1 1 calc R U . . .
H23B H 0.252277 0.498688 0.442586 0.082 Uiso 1 1 calc R U . . .
H23C H 0.264452 0.526056 0.418553 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4085(6) 0.5037(2) 0.43222(19) 0.062(3) Uani 1 1 d . . . . .
H24A H 0.402144 0.507554 0.412585 0.092 Uiso 1 1 calc R U . . .
H24B H 0.393160 0.479968 0.436625 0.092 Uiso 1 1 calc R U . . .
H24C H 0.464410 0.507416 0.437373 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4568(5) 0.4311(2) 0.5116(2) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.417069 0.417957 0.501188 0.091 Uiso 1 1 calc R U . . .
H25B H 0.488480 0.415324 0.522813 0.091 Uiso 1 1 calc R U . . .
H25C H 0.492073 0.443344 0.498925 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3864(6) 0.4430(2) 0.5547(2) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.400632 0.459138 0.569224 0.109 Uiso 1 1 calc R U . . .
H26B H 0.409961 0.420453 0.558533 0.109 Uiso 1 1 calc R U . . .
H26C H 0.328080 0.440831 0.553669 0.109 Uiso 1 1 calc R U . . .
C27A C 0.4252(12) 0.5860(7) 0.5712(5) 0.075(4) Uani 0.454(17) 1 d D U P B 1
H27A H 0.450939 0.568227 0.559982 0.112 Uiso 0.454(17) 1 calc R U P B 1
H27B H 0.454378 0.588439 0.588404 0.112 Uiso 0.454(17) 1 calc R U P B 1
H27C H 0.425750 0.607899 0.561340 0.112 Uiso 0.454(17) 1 calc R U P B 1
C27B C 0.4506(10) 0.5804(5) 0.5601(4) 0.073(4) Uani 0.546(17) 1 d D U P B 2
H27D H 0.457122 0.560388 0.548094 0.110 Uiso 0.546(17) 1 calc R U P B 2
H27E H 0.488526 0.578803 0.575259 0.110 Uiso 0.546(17) 1 calc R U P B 2
H27F H 0.460974 0.601468 0.549675 0.110 Uiso 0.546(17) 1 calc R U P B 2
C28A C 0.3392(12) 0.5755(6) 0.5771(3) 0.072(3) Uani 0.454(17) 1 d D U P B 1
H28A H 0.337792 0.551640 0.584625 0.086 Uiso 0.454(17) 1 calc R U P B 1
C28B C 0.3657(10) 0.5812(5) 0.5712(3) 0.071(3) Uani 0.546(17) 1 d D U P B 2
H28B H 0.360305 0.560543 0.583200 0.086 Uiso 0.546(17) 1 calc R U P B 2
C29A C 0.3030(17) 0.6006(6) 0.5975(4) 0.076(3) Uani 0.454(17) 1 d D U P B 1
H29A H 0.312536 0.624225 0.591400 0.114 Uiso 0.454(17) 1 calc R U P B 1
H29B H 0.327956 0.597152 0.615427 0.114 Uiso 0.454(17) 1 calc R U P B 1
H29C H 0.245390 0.596495 0.598946 0.114 Uiso 0.454(17) 1 calc R U P B 1
C29B C 0.3581(15) 0.6124(5) 0.5898(4) 0.083(3) Uani 0.546(17) 1 d D U P B 2
H29D H 0.384720 0.632149 0.581338 0.124 Uiso 0.546(17) 1 calc R U P B 2
H29E H 0.383285 0.607360 0.607402 0.124 Uiso 0.546(17) 1 calc R U P B 2
H29F H 0.301456 0.617714 0.592619 0.124 Uiso 0.546(17) 1 calc R U P B 2
C30A C 0.1855(14) 0.5282(5) 0.5743(4) 0.076(3) Uani 0.477(12) 1 d D U P B 1
H30A H 0.132217 0.526027 0.582464 0.114 Uiso 0.477(12) 1 calc R U P B 1
H30B H 0.224402 0.533885 0.588559 0.114 Uiso 0.477(12) 1 calc R U P B 1
H30C H 0.200408 0.506459 0.565628 0.114 Uiso 0.477(12) 1 calc R U P B 1
C30B C 0.1450(10) 0.5434(4) 0.5454(4) 0.064(3) Uani 0.523(12) 1 d D U P B 2
H30D H 0.119338 0.560836 0.533985 0.097 Uiso 0.523(12) 1 calc R U P B 2
H30E H 0.104156 0.530912 0.555800 0.097 Uiso 0.523(12) 1 calc R U P B 2
H30F H 0.174489 0.527204 0.533863 0.097 Uiso 0.523(12) 1 calc R U P B 2
C31A C 0.1844(9) 0.5568(5) 0.5529(3) 0.068(3) Uani 0.477(12) 1 d D U P B 1
H31A H 0.149763 0.575672 0.560190 0.081 Uiso 0.477(12) 1 calc R U P B 1
C31B C 0.2024(10) 0.5607(4) 0.5650(3) 0.069(3) Uani 0.523(12) 1 d D U P B 2
H31B H 0.222854 0.543518 0.578532 0.083 Uiso 0.523(12) 1 calc R U P B 2
C32A C 0.1416(11) 0.5417(5) 0.5283(4) 0.065(3) Uani 0.477(12) 1 d D U P B 1
H32A H 0.083780 0.542025 0.531524 0.097 Uiso 0.477(12) 1 calc R U P B 1
H32B H 0.159261 0.517874 0.525584 0.097 Uiso 0.477(12) 1 calc R U P B 1
H32C H 0.154157 0.555278 0.512066 0.097 Uiso 0.477(12) 1 calc R U P B 1
C32B C 0.1591(12) 0.5895(4) 0.5799(4) 0.074(3) Uani 0.523(12) 1 d D U P B 2
H32D H 0.197460 0.602611 0.590858 0.112 Uiso 0.523(12) 1 calc R U P B 2
H32E H 0.118031 0.579708 0.591832 0.112 Uiso 0.523(12) 1 calc R U P B 2
H32F H 0.133865 0.604818 0.566529 0.112 Uiso 0.523(12) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.296(2) . ?
Ru1 P2 2.294(2) . ?
Ru1 N3 2.057(6) . ?
Ru1 C1 2.163(6) . ?
Ru1 H 1.75(9) . ?
P1 C3 1.835(8) . ?
P1 C16A 1.872(14) . ?
P1 C16B 1.876(10) . ?
P1 C19A 1.858(11) . ?
P1 C19B 1.852(14) . ?
P2 C13 1.817(8) . ?
P2 C28A 1.846(13) . ?
P2 C28B 1.891(12) . ?
P2 C31A 1.909(13) . ?
P2 C31B 1.836(13) . ?
N3 N3 1.090(13) 14_455 ?
N1 C5 1.414(11) . ?
N1 C21 1.397(14) . ?
N1 C22 1.430(14) . ?
N2 C11 1.391(10) . ?
N2 C25 1.447(11) . ?
N2 C26 1.441(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.526(9) . ?
C1 C14 1.502(9) . ?
C2 C3 1.381(11) . ?
C2 C7 1.409(11) . ?
C3 C4 1.387(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(13) . ?
C5 C6 1.390(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(11) . ?
C7 C8 1.526(11) . ?
C8 C9 1.549(11) . ?
C8 C23 1.552(11) . ?
C8 C24 1.525(11) . ?
C9 C10 1.392(10) . ?
C9 C14 1.397(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(11) . ?
C11 C12 1.387(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(10) . ?
C13 C14 1.392(11) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C16A 1.516(15) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B C16B 1.514(12) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.515(15) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.509(13) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18A C19A 1.535(12) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C18B C19B 1.527(15) . ?
C19A H19A 1.0000 . ?
C19A C20A 1.526(13) . ?
C19B H19B 1.0000 . ?
C19B C20B 1.527(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27A C28A 1.523(14) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27B C28B 1.523(14) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.524(14) . ?
C28B H28B 1.0000 . ?
C28B C29B 1.523(13) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30A C31A 1.529(14) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B C31B 1.516(14) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.520(14) . ?
C31B H31B 1.0000 . ?
C31B C32B 1.520(13) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 H 96(3) . . ?
P2 Ru1 P1 154.33(8) . . ?
P2 Ru1 H 98(3) . . ?
N3 Ru1 P1 103.34(19) . . ?
N3 Ru1 P2 97.8(2) . . ?
N3 Ru1 C1 93.9(2) . . ?
N3 Ru1 H 90(3) . . ?
C1 Ru1 P1 82.61(18) . . ?
C1 Ru1 P2 81.58(18) . . ?
C1 Ru1 H 176(3) . . ?
C3 P1 Ru1 104.2(3) . . ?
C3 P1 C16A 105.0(9) . . ?
C3 P1 C16B 99.8(5) . . ?
C3 P1 C19A 102.9(6) . . ?
C3 P1 C19B 106.9(9) . . ?
C16A P1 Ru1 115.7(8) . . ?
C16B P1 Ru1 126.7(5) . . ?
C19A P1 Ru1 118.8(7) . . ?
C19A P1 C16A 108.4(9) . . ?
C19B P1 Ru1 117.4(10) . . ?
C19B P1 C16B 99.3(10) . . ?
C13 P2 Ru1 104.8(3) . . ?
C13 P2 C28A 106.1(6) . . ?
C13 P2 C28B 101.0(5) . . ?
C13 P2 C31A 97.7(6) . . ?
C13 P2 C31B 108.6(5) . . ?
C28A P2 Ru1 126.5(8) . . ?
C28A P2 C31A 103.0(9) . . ?
C28B P2 Ru1 113.8(7) . . ?
C31A P2 Ru1 114.9(5) . . ?
C31B P2 Ru1 125.9(6) . . ?
C31B P2 C28B 100.2(9) . . ?
N3 N3 Ru1 173.4(3) 14_455 . ?
C5 N1 C22 120.7(9) . . ?
C21 N1 C5 119.2(10) . . ?
C21 N1 C22 118.8(9) . . ?
C11 N2 C25 120.3(8) . . ?
C11 N2 C26 119.6(8) . . ?
C26 N2 C25 116.9(7) . . ?
Ru1 C1 H1 105.5 . . ?
C2 C1 Ru1 115.2(4) . . ?
C2 C1 H1 105.5 . . ?
C14 C1 Ru1 115.7(5) . . ?
C14 C1 H1 105.5 . . ?
C14 C1 C2 108.4(6) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 C7 117.6(7) . . ?
C7 C2 C1 121.3(6) . . ?
C2 C3 P1 114.2(6) . . ?
C2 C3 C4 122.3(8) . . ?
C4 C3 P1 123.4(6) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 122.3(9) . . ?
C6 C5 N1 121.1(9) . . ?
C6 C5 C4 116.6(8) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 C5 123.1(8) . . ?
C7 C6 H6 118.4 . . ?
C2 C7 C8 118.6(7) . . ?
C6 C7 C2 119.6(7) . . ?
C6 C7 C8 121.8(7) . . ?
C7 C8 C9 108.0(6) . . ?
C7 C8 C23 108.3(7) . . ?
C9 C8 C23 107.2(7) . . ?
C24 C8 C7 112.6(7) . . ?
C24 C8 C9 113.2(7) . . ?
C24 C8 C23 107.3(7) . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 C14 120.6(7) . . ?
C14 C9 C8 118.2(7) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(7) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 N2 121.7(8) . . ?
C12 C11 N2 120.7(8) . . ?
C12 C11 C10 117.6(7) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(8) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 P2 124.1(6) . . ?
C14 C13 P2 113.5(5) . . ?
C14 C13 C12 122.4(7) . . ?
C9 C14 C1 122.2(7) . . ?
C13 C14 C1 120.9(6) . . ?
C13 C14 C9 116.9(7) . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C16A C15A H15A 109.5 . . ?
C16A C15A H15B 109.5 . . ?
C16A C15A H15C 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16B C15B H15D 109.5 . . ?
C16B C15B H15E 109.5 . . ?
C16B C15B H15F 109.5 . . ?
P1 C16A H16A 108.3 . . ?
C15A C16A P1 110.0(15) . . ?
C15A C16A H16A 108.3 . . ?
C17A C16A P1 111.9(14) . . ?
C17A C16A C15A 110(2) . . ?
C17A C16A H16A 108.3 . . ?
P1 C16B H16B 109.0 . . ?
C15B C16B P1 110.2(9) . . ?
C15B C16B H16B 109.0 . . ?
C17B C16B P1 113.2(9) . . ?
C17B C16B C15B 106.2(13) . . ?
C17B C16B H16B 109.0 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C19A C18A H18A 109.5 . . ?
C19A C18A H18B 109.5 . . ?
C19A C18A H18C 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C19B C18B H18D 109.5 . . ?
C19B C18B H18E 109.5 . . ?
C19B C18B H18F 109.5 . . ?
P1 C19A H19A 108.7 . . ?
C18A C19A P1 111.2(10) . . ?
C18A C19A H19A 108.7 . . ?
C20A C19A P1 110.2(10) . . ?
C20A C19A C18A 109.2(12) . . ?
C20A C19A H19A 108.7 . . ?
P1 C19B H19B 107.6 . . ?
C18B C19B P1 112.9(16) . . ?
C18B C19B H19B 107.6 . . ?
C18B C19B C20B 108.3(17) . . ?
C20B C19B P1 112.5(15) . . ?
C20B C19B H19B 107.6 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C23 H23A 109.5 . . ?
C8 C23 H23B 109.5 . . ?
C8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C28A C27A H27A 109.5 . . ?
C28A C27A H27B 109.5 . . ?
C28A C27A H27C 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C28B C27B H27D 109.5 . . ?
C28B C27B H27E 109.5 . . ?
C28B C27B H27F 109.5 . . ?
P2 C28A H28A 109.9 . . ?
C27A C28A P2 106.7(12) . . ?
C27A C28A H28A 109.9 . . ?
C27A C28A C29A 109.2(16) . . ?
C29A C28A P2 111.2(13) . . ?
C29A C28A H28A 109.9 . . ?
P2 C28B H28B 106.2 . . ?
C27B C28B P2 114.3(10) . . ?
C27B C28B H28B 106.2 . . ?
C27B C28B C29B 107.9(14) . . ?
C29B C28B P2 115.4(12) . . ?
C29B C28B H28B 106.2 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C31A C30A H30A 109.5 . . ?
C31A C30A H30B 109.5 . . ?
C31A C30A H30C 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31B C30B H30D 109.5 . . ?
C31B C30B H30E 109.5 . . ?
C31B C30B H30F 109.5 . . ?
P2 C31A H31A 107.1 . . ?
C30A C31A P2 116.2(12) . . ?
C30A C31A H31A 107.1 . . ?
C32A C31A P2 113.5(11) . . ?
C32A C31A C30A 105.4(14) . . ?
C32A C31A H31A 107.1 . . ?
P2 C31B H31B 109.8 . . ?
C30B C31B P2 106.2(10) . . ?
C30B C31B H31B 109.8 . . ?
C30B C31B C32B 109.2(14) . . ?
C32B C31B P2 111.9(11) . . ?
C32B C31B H31B 109.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C3 C2 10.4(6) . . . . ?
Ru1 P1 C3 C4 -168.7(7) . . . . ?
Ru1 P1 C16A C15A -66(3) . . . . ?
Ru1 P1 C16A C17A 171.2(15) . . . . ?
Ru1 P1 C16B C15B -51.3(15) . . . . ?
Ru1 P1 C16B C17B 67.5(12) . . . . ?
Ru1 P1 C19A C18A 68.7(15) . . . . ?
Ru1 P1 C19A C20A -52.5(15) . . . . ?
Ru1 P1 C19B C18B 52(2) . . . . ?
Ru1 P1 C19B C20B -71(2) . . . . ?
Ru1 P2 C13 C12 168.2(6) . . . . ?
Ru1 P2 C13 C14 -12.2(6) . . . . ?
Ru1 P2 C28A C27A -53.6(16) . . . . ?
Ru1 P2 C28A C29A 65.5(17) . . . . ?
Ru1 P2 C28B C27B -66.2(14) . . . . ?
Ru1 P2 C28B C29B 59.9(15) . . . . ?
Ru1 P2 C31B C30B 71.5(12) . . . . ?
Ru1 P2 C31B C32B -47.5(15) . . . . ?
Ru1 C1 C2 C3 -13.0(9) . . . . ?
Ru1 C1 C2 C7 165.4(6) . . . . ?
Ru1 C1 C14 C9 -164.1(6) . . . . ?
Ru1 C1 C14 C13 14.7(9) . . . . ?
P1 C3 C4 C5 176.9(7) . . . . ?
P2 C13 C14 C1 -0.5(9) . . . . ?
P2 C13 C14 C9 178.4(6) . . . . ?
N1 C5 C6 C7 177.6(9) . . . . ?
N2 C11 C12 C13 176.2(8) . . . . ?
C1 C2 C3 P1 0.8(9) . . . . ?
C1 C2 C3 C4 179.8(7) . . . . ?
C1 C2 C7 C6 180.0(7) . . . . ?
C1 C2 C7 C8 2.5(11) . . . . ?
C2 C1 C14 C9 -33.0(9) . . . . ?
C2 C1 C14 C13 145.9(7) . . . . ?
C2 C3 C4 C5 -2.1(13) . . . . ?
C2 C7 C8 C9 -39.3(9) . . . . ?
C2 C7 C8 C23 76.5(9) . . . . ?
C2 C7 C8 C24 -165.0(7) . . . . ?
C3 P1 C16A C15A 48(3) . . . . ?
C3 P1 C16A C17A -74.6(18) . . . . ?
C3 P1 C16B C15B 64.8(14) . . . . ?
C3 P1 C16B C17B -176.4(10) . . . . ?
C3 P1 C19A C18A -45.7(16) . . . . ?
C3 P1 C19A C20A -166.9(13) . . . . ?
C3 P1 C19B C18B -65(2) . . . . ?
C3 P1 C19B C20B 172(2) . . . . ?
C3 C2 C7 C6 -1.6(11) . . . . ?
C3 C2 C7 C8 -179.0(7) . . . . ?
C3 C4 C5 N1 -177.9(9) . . . . ?
C3 C4 C5 C6 2.8(13) . . . . ?
C4 C5 C6 C7 -3.1(13) . . . . ?
C5 C6 C7 C2 2.5(13) . . . . ?
C5 C6 C7 C8 179.9(8) . . . . ?
C6 C7 C8 C9 143.3(8) . . . . ?
C6 C7 C8 C23 -100.9(9) . . . . ?
C6 C7 C8 C24 17.6(11) . . . . ?
C7 C2 C3 P1 -177.7(6) . . . . ?
C7 C2 C3 C4 1.4(12) . . . . ?
C7 C8 C9 C10 -140.5(7) . . . . ?
C7 C8 C9 C14 40.4(9) . . . . ?
C8 C9 C10 C11 -175.7(7) . . . . ?
C8 C9 C14 C1 -4.1(11) . . . . ?
C8 C9 C14 C13 177.0(7) . . . . ?
C9 C10 C11 N2 179.8(8) . . . . ?
C9 C10 C11 C12 -0.4(12) . . . . ?
C10 C9 C14 C1 176.9(7) . . . . ?
C10 C9 C14 C13 -2.0(11) . . . . ?
C10 C11 C12 C13 -3.6(12) . . . . ?
C11 C12 C13 P2 -175.5(6) . . . . ?
C11 C12 C13 C14 4.9(12) . . . . ?
C12 C13 C14 C1 179.1(7) . . . . ?
C12 C13 C14 C9 -2.0(11) . . . . ?
C13 P2 C28A C27A 69.4(15) . . . . ?
C13 P2 C28A C29A -171.6(14) . . . . ?
C13 P2 C28B C27B 45.5(15) . . . . ?
C13 P2 C28B C29B 171.6(13) . . . . ?
C13 P2 C31B C30B -53.5(12) . . . . ?
C13 P2 C31B C32B -172.6(12) . . . . ?
C14 C1 C2 C3 -144.4(7) . . . . ?
C14 C1 C2 C7 33.9(9) . . . . ?
C14 C9 C10 C11 3.3(12) . . . . ?
C16A P1 C3 C2 -111.7(9) . . . . ?
C16A P1 C3 C4 69.2(11) . . . . ?
C16A P1 C19A C18A -156.5(17) . . . . ?
C16A P1 C19A C20A 82.3(17) . . . . ?
C16B P1 C3 C2 -121.7(7) . . . . ?
C16B P1 C3 C4 59.2(9) . . . . ?
C16B P1 C19B C18B -168(2) . . . . ?
C16B P1 C19B C20B 69(2) . . . . ?
C19A P1 C3 C2 134.9(9) . . . . ?
C19A P1 C3 C4 -44.2(10) . . . . ?
C19A P1 C16A C15A 157(2) . . . . ?
C19A P1 C16A C17A 35(2) . . . . ?
C19B P1 C3 C2 135.3(11) . . . . ?
C19B P1 C3 C4 -43.7(13) . . . . ?
C19B P1 C16B C15B 173.9(16) . . . . ?
C19B P1 C16B C17B -67.4(14) . . . . ?
C21 N1 C5 C4 -4.1(16) . . . . ?
C21 N1 C5 C6 175.2(11) . . . . ?
C22 N1 C5 C4 -170.7(10) . . . . ?
C22 N1 C5 C6 8.6(16) . . . . ?
C23 C8 C9 C10 103.0(8) . . . . ?
C23 C8 C9 C14 -76.1(8) . . . . ?
C24 C8 C9 C10 -15.2(11) . . . . ?
C24 C8 C9 C14 165.8(7) . . . . ?
C25 N2 C11 C10 3.9(12) . . . . ?
C25 N2 C11 C12 -175.9(8) . . . . ?
C26 N2 C11 C10 -155.3(9) . . . . ?
C26 N2 C11 C12 24.9(13) . . . . ?
C28A P2 C13 C12 32.5(11) . . . . ?
C28A P2 C13 C14 -147.9(9) . . . . ?
C28B P2 C13 C12 49.8(10) . . . . ?
C28B P2 C13 C14 -130.6(9) . . . . ?
C28B P2 C31B C30B -158.9(11) . . . . ?
C28B P2 C31B C32B 82.0(14) . . . . ?
C31A P2 C13 C12 -73.4(9) . . . . ?
C31A P2 C13 C14 106.2(7) . . . . ?
C31A P2 C28A C27A 171.4(15) . . . . ?
C31A P2 C28A C29A -69.5(17) . . . . ?
C31B P2 C13 C12 -55.1(10) . . . . ?
C31B P2 C13 C14 124.5(8) . . . . ?
C31B P2 C28B C27B 156.9(14) . . . . ?
C31B P2 C28B C29B -77.1(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.841 0.125 0.125 916.1 179.7 ?
2 -0.011 -0.125 0.375 916.1 179.3 ?
3 -0.196 0.125 0.625 916.1 179.7 ?
4 0.403 -0.125 0.875 916.1 179.3 ?
5 -0.287 0.375 0.375 916.1 179.3 ?
6 0.207 0.375 0.875 916.1 179.3 ?
7 -0.183 0.625 0.625 916.1 179.7 ?
8 -0.883 0.625 0.125 916.1 179.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
